2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid

C30H30N2O6 — CID 174438853

IUPAC2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid
SMILESCOc1ccc(Cn2cc(C3CCN(C(Oc4ccccc4C(=O)O)C(=O)O)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O6/c1-37-22-12-10-20(11-13-22)18-32-19-25(23-6-2-4-8-26(23)32)21-14-16-31(17-15-21)28(30(35)36)38-27-9-5-3-7-24(27)29(33)34/h2-13,19,21,28H,14-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyQTUDIBAEBOIJCV-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.07
Rot. Bonds9

About 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid

2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid (PubChem CID 174438853) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid
PubChem CID174438853
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid
SMILESCOc1ccc(Cn2cc(C3CCN(C(Oc4ccccc4C(=O)O)C(=O)O)CC3)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O6/c1-37-22-12-10-20(11-13-22)18-32-19-25(23-6-2-4-8-26(23)32)21-14-16-31(17-15-21)28(30(35)36)38-27-9-5-3-7-24(27)29(33)34/h2-13,19,21,28H,14-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyQTUDIBAEBOIJCV-UHFFFAOYSA-N
XLogP5.07
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]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

Related Compounds

2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10115186
2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10116340
5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 11743551
1-[(4-methoxyphenyl)methyl]-3-[(2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
CID 71485419
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
CID 141032395
2-[4-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 11259138
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71462946
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
[4-(1-benzylindol-3-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 25066524
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid?
The IUPAC name of 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid (CID 174438853) is 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid is COc1ccc(Cn2cc(C3CCN(C(Oc4ccccc4C(=O)O)C(=O)O)CC3)c3ccccc32)cc1.
What is the InChIKey of 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid?
The InChIKey is QTUDIBAEBOIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-37-22-12-10-20(11-13-22)18-32-19-25(23-6-2-4-8-26(23)32)21-14-16-31(17-15-21)28(30(35)36)38-27-9-5-3-7-24(27)29(33)34/h2-13,19,21,28H,14-18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid?
2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid is sourced from PubChem (CID 174438853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).