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

C32H25FN2O3 — CID 146000748

IUPAC3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyVMDWOLUVDRASFP-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.21
Rot. Bonds7

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

3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000748) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000748
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyVMDWOLUVDRASFP-UHFFFAOYSA-N
XLogP7.21
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[5-(2-Cyclopentyl-acetylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid
CID 14626842
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(6-methoxy-pyridin-3-yl)-1H-indole-6-carboxylic acid
CID 6480930
4-((1-benzhydryl-6-chloro-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
CID 9848070
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10003369
9-(3-methoxybenzyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10065528
4-[[5-(Cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10364832
5-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10409896
4-((5-(((Cyclopentyloxy)carbonyl)amino)-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
CID 11293119
4-(5-Cyclopentyloxycarbonylamino-1-propyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 14626845
4-[5-(2-Cyclopentylacetamido)-1-ethylindol-3-ylmethyl]-3-methoxybenzoic acid
CID 14626849
4-[[5-[(2-Cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626850

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000748) is 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is VMDWOLUVDRASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37).
What are the key properties of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 504.56 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).