3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid

C33H26N2O4 — CID 90682161

IUPAC3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cc2c[nH]c3ccc(-c4ccc5[nH]cc(Cc6cccc(C(=O)O)c6)c5c4)cc23)c1
InChIInChI=1S/C33H26N2O4/c1-39-33(38)25-7-3-5-21(13-25)15-27-19-35-31-11-9-23(17-29(27)31)22-8-10-30-28(16-22)26(18-34-30)14-20-4-2-6-24(12-20)32(36)37/h2-13,16-19,34-35H,14-15H2,1H3,(H,36,37)
InChIKeyOOPGSQUOYHYIOK-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.98
Rot. Bonds7

About 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid

3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid (PubChem CID 90682161) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
PubChem CID90682161
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cc2c[nH]c3ccc(-c4ccc5[nH]cc(Cc6cccc(C(=O)O)c6)c5c4)cc23)c1
InChIInChI=1S/C33H26N2O4/c1-39-33(38)25-7-3-5-21(13-25)15-27-19-35-31-11-9-23(17-29(27)31)22-8-10-30-28(16-22)26(18-34-30)14-20-4-2-6-24(12-20)32(36)37/h2-13,16-19,34-35H,14-15H2,1H3,(H,36,37)
InChIKeyOOPGSQUOYHYIOK-UHFFFAOYSA-N
XLogP6.98
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

Carmoxirole
CID 57364
methyl 1H-indole-5-carboxylate
CID 2737635
3-Substituted indolin-2-one 11b
CID 5329139
5-Carboxytryptamine
CID 19605739
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
US9682968, Example-25a (+)
CID 90466447
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
CID 2468757
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid (CID 90682161) is 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid is COC(=O)c1cccc(Cc2c[nH]c3ccc(-c4ccc5[nH]cc(Cc6cccc(C(=O)O)c6)c5c4)cc23)c1.
What is the InChIKey of 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid?
The InChIKey is OOPGSQUOYHYIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-39-33(38)25-7-3-5-21(13-25)15-27-19-35-31-11-9-23(17-29(27)31)22-8-10-30-28(16-22)26(18-34-30)14-20-4-2-6-24(12-20)32(36)37/h2-13,16-19,34-35H,14-15H2,1H3,(H,36,37).
What are the key properties of 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid?
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 90682161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).