3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid

C29H22N2O4 — CID 90671790

IUPAC3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C29H22N2O4/c32-28(33)21-12-10-20(11-13-21)25-8-3-9-27-26(25)14-15-31(27)24-7-1-4-19(16-24)18-30-23-6-2-5-22(17-23)29(34)35/h1-17,30H,18H2,(H,32,33)(H,34,35)
InChIKeyBEXLIOVDPZJHSF-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.31
Rot. Bonds7

About 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid

3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid (PubChem CID 90671790) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
PubChem CID90671790
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C29H22N2O4/c32-28(33)21-12-10-20(11-13-21)25-8-3-9-27-26(25)14-15-31(27)24-7-1-4-19(16-24)18-30-23-6-2-5-22(17-23)29(34)35/h1-17,30H,18H2,(H,32,33)(H,34,35)
InChIKeyBEXLIOVDPZJHSF-UHFFFAOYSA-N
XLogP6.31
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid (CID 90671790) is 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid is O=C(O)c1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The InChIKey is BEXLIOVDPZJHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-28(33)21-12-10-20(11-13-21)25-8-3-9-27-26(25)14-15-31(27)24-7-1-4-19(16-24)18-30-23-6-2-5-22(17-23)29(34)35/h1-17,30H,18H2,(H,32,33)(H,34,35).
What are the key properties of 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 90671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).