butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane

C42H62N4O9S — CID 142214703

IUPACbutanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane
SMILESC/C=C(\C=C/CCCc1cccc2c(CC(C)(C)NCC(O)COc3cccc4c3C(C)(CCCC)C(=O)N4)c[nH]c12)S(N)(=O)=O.CC.O=C(O)CCC(=O)O
InChIInChI=1S/C36H50N4O5S.C4H6O4.C2H6/c1-6-8-20-36(5)32-30(40-34(36)42)18-13-19-31(32)45-24-27(41)23-39-35(3,4)21-26-22-38-33-25(15-12-17-29(26)33)14-10-9-11-16-28(7-2)46(37,43)44;5-3(6)1-2-4(7)8;1-2/h7,11-13,15-19,22,27,38-39,41H,6,8-10,14,20-21,23-24H2,1-5H3,(H,40,42)(H2,37,43,44);1-2H2,(H,5,6)(H,7,8);1-2H3/b16-11-,28-7+;;
InChIKeyKWNTTXSTJUAAFV-IQPZSRJFSA-N
MW799.04 g/mol
LogP6.95
Rot. Bonds20

About butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane

butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane (PubChem CID 142214703) has the molecular formula C42H62N4O9S and a molecular weight of 799.04 g/mol. Its IUPAC name is butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane.

Molecular Properties

Compound Namebutanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane
PubChem CID142214703
Molecular FormulaC42H62N4O9S
Molecular Weight799.04 g/mol
Exact Mass798.42
IUPAC Namebutanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane
SMILESC/C=C(\C=C/CCCc1cccc2c(CC(C)(C)NCC(O)COc3cccc4c3C(C)(CCCC)C(=O)N4)c[nH]c12)S(N)(=O)=O.CC.O=C(O)CCC(=O)O
InChIInChI=1S/C36H50N4O5S.C4H6O4.C2H6/c1-6-8-20-36(5)32-30(40-34(36)42)18-13-19-31(32)45-24-27(41)23-39-35(3,4)21-26-22-38-33-25(15-12-17-29(26)33)14-10-9-11-16-28(7-2)46(37,43)44;5-3(6)1-2-4(7)8;1-2/h7,11-13,15-19,22,27,38-39,41H,6,8-10,14,20-21,23-24H2,1-5H3,(H,40,42)(H2,37,43,44);1-2H2,(H,5,6)(H,7,8);1-2H3/b16-11-,28-7+;;
InChIKeyKWNTTXSTJUAAFV-IQPZSRJFSA-N
XLogP6.95
TPSA221.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.04
LogP ≤ 56.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane with MolForge

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Related Compounds

butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid
CID 157317272
4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
CID 20806627
4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 85335285
4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 20806622
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol
CID 142214731
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-pentoxypropan-2-ol
CID 70500153
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 23330538
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 58847543

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane?
The IUPAC name of butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane (CID 142214703) is butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane.
What is the SMILES notation for butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane?
The canonical SMILES for butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane is C/C=C(\C=C/CCCc1cccc2c(CC(C)(C)NCC(O)COc3cccc4c3C(C)(CCCC)C(=O)N4)c[nH]c12)S(N)(=O)=O.CC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane?
The InChIKey is KWNTTXSTJUAAFV-IQPZSRJFSA-N. The full InChI is InChI=1S/C36H50N4O5S.C4H6O4.C2H6/c1-6-8-20-36(5)32-30(40-34(36)42)18-13-19-31(32)45-24-27(41)23-39-35(3,4)21-26-22-38-33-25(15-12-17-29(26)33)14-10-9-11-16-28(7-2)46(37,43)44;5-3(6)1-2-4(7)8;1-2/h7,11-13,15-19,22,27,38-39,41H,6,8-10,14,20-21,23-24H2,1-5H3,(H,40,42)(H2,37,43,44);1-2H2,(H,5,6)(H,7,8);1-2H3/b16-11-,28-7+;;.
What are the key properties of butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane?
butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane has a molecular weight of 799.04 g/mol, XLogP of 6.95, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane is sourced from PubChem (CID 142214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).