3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid

C35H34N2O6 — CID 10579101

IUPAC3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
SMILESCC(C)=CCc1[nH]c2ccccc2c1CC1=C(O)C(=O)C(Cc2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O
InChIInChI=1S/C35H34N2O6/c1-18(2)12-14-28-23(20-8-5-6-11-27(20)36-28)16-25-31(38)33(40)26(34(41)32(25)39)17-24-21-9-7-10-22(35(42)43)30(21)37-29(24)15-13-19(3)4/h5-13,36-38,41H,14-17H2,1-4H3,(H,42,43)
InChIKeyUXDCBYNXJAZYOP-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.93
Rot. Bonds9

About 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid

3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid (PubChem CID 10579101) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
PubChem CID10579101
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Name3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid
SMILESCC(C)=CCc1[nH]c2ccccc2c1CC1=C(O)C(=O)C(Cc2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O
InChIInChI=1S/C35H34N2O6/c1-18(2)12-14-28-23(20-8-5-6-11-27(20)36-28)16-25-31(38)33(40)26(34(41)32(25)39)17-24-21-9-7-10-22(35(42)43)30(21)37-29(24)15-13-19(3)4/h5-13,36-38,41H,14-17H2,1-4H3,(H,42,43)
InChIKeyUXDCBYNXJAZYOP-UHFFFAOYSA-N
XLogP6.93
TPSA143.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid (CID 10579101) is 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid is CC(C)=CCc1[nH]c2ccccc2c1CC1=C(O)C(=O)C(Cc2c(CC=C(C)C)[nH]c3c(C(=O)O)cccc23)=C(O)C1=O.
What is the InChIKey of 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
The InChIKey is UXDCBYNXJAZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-18(2)12-14-28-23(20-8-5-6-11-27(20)36-28)16-25-31(38)33(40)26(34(41)32(25)39)17-24-21-9-7-10-22(35(42)43)30(21)37-29(24)15-13-19(3)4/h5-13,36-38,41H,14-17H2,1-4H3,(H,42,43).
What are the key properties of 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid?
3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 6.93, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dihydroxy-4-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-2-(3-methylbut-2-enyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 10579101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).