1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid

C32H24N2O5 — CID 91153107

IUPAC1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid
SMILESO=C(Oc1cccc2c1c(C(=O)O)cn2Cc1ccccc1)c1cn(Cc2ccccc2)c2cc(O)ccc12
InChIInChI=1S/C32H24N2O5/c35-23-14-15-24-25(19-34(28(24)16-23)18-22-10-5-2-6-11-22)32(38)39-29-13-7-12-27-30(29)26(31(36)37)20-33(27)17-21-8-3-1-4-9-21/h1-16,19-20,35H,17-18H2,(H,36,37)
InChIKeyRUBNEEAESUEOCH-UHFFFAOYSA-N
MW516.55 g/mol
LogP6.32
Rot. Bonds7

About 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid

1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid (PubChem CID 91153107) has the molecular formula C32H24N2O5 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid
PubChem CID91153107
Molecular FormulaC32H24N2O5
Molecular Weight516.55 g/mol
Exact Mass516.17
IUPAC Name1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid
SMILESO=C(Oc1cccc2c1c(C(=O)O)cn2Cc1ccccc1)c1cn(Cc2ccccc2)c2cc(O)ccc12
InChIInChI=1S/C32H24N2O5/c35-23-14-15-24-25(19-34(28(24)16-23)18-22-10-5-2-6-11-22)32(38)39-29-13-7-12-27-30(29)26(31(36)37)20-33(27)17-21-8-3-1-4-9-21/h1-16,19-20,35H,17-18H2,(H,36,37)
InChIKeyRUBNEEAESUEOCH-UHFFFAOYSA-N
XLogP6.32
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

NM-2201
CID 91864534
FXIa-IN-7
CID 146672980
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
4-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11517940
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 112170
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407
4-(3-{4-[(R)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 10254719

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid (CID 91153107) is 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid is O=C(Oc1cccc2c1c(C(=O)O)cn2Cc1ccccc1)c1cn(Cc2ccccc2)c2cc(O)ccc12.
What is the InChIKey of 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid?
The InChIKey is RUBNEEAESUEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O5/c35-23-14-15-24-25(19-34(28(24)16-23)18-22-10-5-2-6-11-22)32(38)39-29-13-7-12-27-30(29)26(31(36)37)20-33(27)17-21-8-3-1-4-9-21/h1-16,19-20,35H,17-18H2,(H,36,37).
What are the key properties of 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid?
1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-benzyl-6-hydroxyindole-3-carbonyl)oxyindole-3-carboxylic acid is sourced from PubChem (CID 91153107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).