3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid

C113H98N8O22S4 — CID 159508985

IUPAC3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid
SMILESC/C(=C/Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5ccccc45)c3O)c[nH]c12)CO.C/C(=C\Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5ccccc45)c3O)c[nH]c12)CO.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(C/C=C(/C)CO)cccc45)c3O)c2c1.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(CCC(C)CO)cccc45)c3O)c2c1
InChIInChI=1S/C30H26N2O5S.C28H26N2O6S.C28H24N2O6S.C27H22N2O5S/c1-15(14-33)9-10-16-5-4-7-18-20(13-31-24(16)18)26(34)29-27(35)23(28(38-29)30(36)37)22-19-6-2-3-8-21(19)32-25(22)17-11-12-17;2*1-14(13-31)6-7-15-4-3-5-17-20(12-30-23(15)17)24(32)27-25(33)22(26(37-27)28(34)35)19-11-29-21-9-8-16(36-2)10-18(19)21;1-14(13-30)9-10-15-5-4-7-17-19(12-29-22(15)17)23(31)26-24(32)21(25(35-26)27(33)34)18-11-28-20-8-3-2-6-16(18)20/h2-9,13,17,31-33,35H,10-12,14H2,1H3,(H,36,37);3-5,8-12,14,29-31,33H,6-7,13H2,1-2H3,(H,34,35);3-6,8-12,29-31,33H,7,13H2,1-2H3,(H,34,35);2-9,11-12,28-30,32H,10,13H2,1H3,(H,33,34)/b15-9-;;14-6-;14-9+
InChIKeyMAJASSQGKMDXDG-RTTONCDUSA-N
MW2048.33 g/mol
LogP22.95
Rot. Bonds32

About 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid

3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid (PubChem CID 159508985) has the molecular formula C113H98N8O22S4 and a molecular weight of 2048.33 g/mol. Its IUPAC name is 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid
PubChem CID159508985
Molecular FormulaC113H98N8O22S4
Molecular Weight2048.33 g/mol
Exact Mass2046.57
IUPAC Name3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid
SMILESC/C(=C/Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5ccccc45)c3O)c[nH]c12)CO.C/C(=C\Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5ccccc45)c3O)c[nH]c12)CO.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(C/C=C(/C)CO)cccc45)c3O)c2c1.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(CCC(C)CO)cccc45)c3O)c2c1
InChIInChI=1S/C30H26N2O5S.C28H26N2O6S.C28H24N2O6S.C27H22N2O5S/c1-15(14-33)9-10-16-5-4-7-18-20(13-31-24(16)18)26(34)29-27(35)23(28(38-29)30(36)37)22-19-6-2-3-8-21(19)32-25(22)17-11-12-17;2*1-14(13-31)6-7-15-4-3-5-17-20(12-30-23(15)17)24(32)27-25(33)22(26(37-27)28(34)35)19-11-29-21-9-8-16(36-2)10-18(19)21;1-14(13-30)9-10-15-5-4-7-17-19(12-29-22(15)17)23(31)26-24(32)21(25(35-26)27(33)34)18-11-28-20-8-3-2-6-16(18)20/h2-9,13,17,31-33,35H,10-12,14H2,1H3,(H,36,37);3-5,8-12,14,29-31,33H,6-7,13H2,1-2H3,(H,34,35);3-6,8-12,29-31,33H,7,13H2,1-2H3,(H,34,35);2-9,11-12,28-30,32H,10,13H2,1H3,(H,33,34)/b15-9-;;14-6-;14-9+
InChIKeyMAJASSQGKMDXDG-RTTONCDUSA-N
XLogP22.95
TPSA524.10 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002048.33
LogP ≤ 522.95
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
CID 136107649
3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
CID 136107659
3-(2-cyclopropyl-6-fluoro-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbut-2-enyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
CID 136658345
4-hydroxy-5-[7-(3-hydroxy-2-methylpropyl)-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
CID 135399775
4-hydroxy-5-[7-(3-hydroxypropyl)-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
CID 135467922
4-hydroxy-5-[7-[(E)-3-hydroxyprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
CID 135503028
4-hydroxy-5-[7-[(E)-3-hydroxy-2-methylprop-1-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
CID 135513038
4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid
CID 136107646
4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-4-methyl-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid
CID 136107648
4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(2-methyl-1H-indol-3-yl)thiophene-2-carboxylic acid
CID 136107653
4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid
CID 136107658
3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]thiophene-2-carboxylic acid
CID 136107669

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid (CID 159508985) is 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid is C/C(=C/Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c(C5CC5)[nH]c5ccccc45)c3O)c[nH]c12)CO.C/C(=C\Cc1cccc2c(C(=O)c3sc(C(=O)O)c(-c4c[nH]c5ccccc45)c3O)c[nH]c12)CO.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(C/C=C(/C)CO)cccc45)c3O)c2c1.COc1ccc2[nH]cc(-c3c(C(=O)O)sc(C(=O)c4c[nH]c5c(CCC(C)CO)cccc45)c3O)c2c1.
What is the InChIKey of 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid?
The InChIKey is MAJASSQGKMDXDG-RTTONCDUSA-N. The full InChI is InChI=1S/C30H26N2O5S.C28H26N2O6S.C28H24N2O6S.C27H22N2O5S/c1-15(14-33)9-10-16-5-4-7-18-20(13-31-24(16)18)26(34)29-27(35)23(28(38-29)30(36)37)22-19-6-2-3-8-21(19)32-25(22)17-11-12-17;2*1-14(13-31)6-7-15-4-3-5-17-20(12-30-23(15)17)24(32)27-25(33)22(26(37-27)28(34)35)19-11-29-21-9-8-16(36-2)10-18(19)21;1-14(13-30)9-10-15-5-4-7-17-19(12-29-22(15)17)23(31)26-24(32)21(25(35-26)27(33)34)18-11-28-20-8-3-2-6-16(18)20/h2-9,13,17,31-33,35H,10-12,14H2,1H3,(H,36,37);3-5,8-12,14,29-31,33H,6-7,13H2,1-2H3,(H,34,35);3-6,8-12,29-31,33H,7,13H2,1-2H3,(H,34,35);2-9,11-12,28-30,32H,10,13H2,1H3,(H,33,34)/b15-9-;;14-6-;14-9+.
What are the key properties of 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid?
3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 2048.33 g/mol, XLogP of 22.95, 32 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-1H-indol-3-yl)-4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid;4-hydroxy-5-[7-(4-hydroxy-3-methylbutyl)-1H-indole-3-carbonyl]-3-(5-methoxy-1H-indol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 159508985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).