3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C33H26N2O4 — CID 90682142

IUPAC3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C33H26N2O4/c1-39-33(38)29-7-3-5-23(17-29)21-35-15-13-25-9-11-27(19-31(25)35)26-10-8-24-12-14-34(30(24)18-26)20-22-4-2-6-28(16-22)32(36)37/h2-19H,20-21H2,1H3,(H,36,37)
InChIKeyNBBFKEGVAMAGBT-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.84
Rot. Bonds7

About 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682142) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682142
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C33H26N2O4/c1-39-33(38)29-7-3-5-23(17-29)21-35-15-13-25-9-11-27(19-31(25)35)26-10-8-24-12-14-34(30(24)18-26)20-22-4-2-6-28(16-22)32(36)37/h2-19H,20-21H2,1H3,(H,36,37)
InChIKeyNBBFKEGVAMAGBT-UHFFFAOYSA-N
XLogP6.84
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682142) is 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is NBBFKEGVAMAGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-39-33(38)29-7-3-5-23(17-29)21-35-15-13-25-9-11-27(19-31(25)35)26-10-8-24-12-14-34(30(24)18-26)20-22-4-2-6-28(16-22)32(36)37/h2-19H,20-21H2,1H3,(H,36,37).
What are the key properties of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).