3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C34H28N2O5 — CID 155520039

IUPAC3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c(OC)c1
InChIInChI=1S/C34H28N2O5/c1-40-32-19-28(34(39)41-2)10-11-29(32)21-36-15-13-24-7-9-26(18-31(24)36)25-8-6-23-12-14-35(30(23)17-25)20-22-4-3-5-27(16-22)33(37)38/h3-19H,20-21H2,1-2H3,(H,37,38)
InChIKeyQPVPNPXRQWZEQM-UHFFFAOYSA-N
MW544.61 g/mol
LogP6.85
Rot. Bonds8

About 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 155520039) has the molecular formula C34H28N2O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID155520039
Molecular FormulaC34H28N2O5
Molecular Weight544.61 g/mol
Exact Mass544.20
IUPAC Name3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c(OC)c1
InChIInChI=1S/C34H28N2O5/c1-40-32-19-28(34(39)41-2)10-11-29(32)21-36-15-13-24-7-9-26(18-31(24)36)25-8-6-23-12-14-35(30(23)17-25)20-22-4-3-5-27(16-22)33(37)38/h3-19H,20-21H2,1-2H3,(H,37,38)
InChIKeyQPVPNPXRQWZEQM-UHFFFAOYSA-N
XLogP6.85
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 155520039) is 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c(OC)c1.
What is the InChIKey of 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is QPVPNPXRQWZEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O5/c1-40-32-19-28(34(39)41-2)10-11-29(32)21-36-15-13-24-7-9-26(18-31(24)36)25-8-6-23-12-14-35(30(23)17-25)20-22-4-3-5-27(16-22)33(37)38/h3-19H,20-21H2,1-2H3,(H,37,38).
What are the key properties of 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 544.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155520039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).