3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C32H24N2O4 — CID 90682145

IUPAC3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)c1
InChIInChI=1S/C32H24N2O4/c35-31(36)27-5-1-3-21(15-27)19-33-14-12-26-17-24(9-10-29(26)33)25-8-7-23-11-13-34(30(23)18-25)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H,35,36)(H,37,38)
InChIKeyMGHLKJRPDQKPOI-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.76
Rot. Bonds7

About 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682145) has the molecular formula C32H24N2O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682145
Molecular FormulaC32H24N2O4
Molecular Weight500.55 g/mol
Exact Mass500.17
IUPAC Name3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)c1
InChIInChI=1S/C32H24N2O4/c35-31(36)27-5-1-3-21(15-27)19-33-14-12-26-17-24(9-10-29(26)33)25-8-7-23-11-13-34(30(23)18-25)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H,35,36)(H,37,38)
InChIKeyMGHLKJRPDQKPOI-UHFFFAOYSA-N
XLogP6.76
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682145) is 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)ccc32)c1.
What is the InChIKey of 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is MGHLKJRPDQKPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4/c35-31(36)27-5-1-3-21(15-27)19-33-14-12-26-17-24(9-10-29(26)33)25-8-7-23-11-13-34(30(23)18-25)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H,35,36)(H,37,38).
What are the key properties of 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 500.55 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).