3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid

C32H26FNO3 — CID 70011193

IUPAC3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C32H26FNO3/c33-28-18-23(22-7-2-1-3-8-22)15-16-25(28)19-34-29-12-5-4-11-27(29)30(31(34)32(35)36)24-9-6-10-26(17-24)37-20-21-13-14-21/h1-12,15-18,21H,13-14,19-20H2,(H,35,36)
InChIKeyBYFHNFMGJFPGLX-UHFFFAOYSA-N
MW491.56 g/mol
LogP7.65
Rot. Bonds8

About 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid

3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 70011193) has the molecular formula C32H26FNO3 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid
PubChem CID70011193
Molecular FormulaC32H26FNO3
Molecular Weight491.56 g/mol
Exact Mass491.19
IUPAC Name3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C32H26FNO3/c33-28-18-23(22-7-2-1-3-8-22)15-16-25(28)19-34-29-12-5-4-11-27(29)30(31(34)32(35)36)24-9-6-10-26(17-24)37-20-21-13-14-21/h1-12,15-18,21H,13-14,19-20H2,(H,35,36)
InChIKeyBYFHNFMGJFPGLX-UHFFFAOYSA-N
XLogP7.65
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid (CID 70011193) is 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is BYFHNFMGJFPGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FNO3/c33-28-18-23(22-7-2-1-3-8-22)15-16-25(28)19-34-29-12-5-4-11-27(29)30(31(34)32(35)36)24-9-6-10-26(17-24)37-20-21-13-14-21/h1-12,15-18,21H,13-14,19-20H2,(H,35,36).
What are the key properties of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid?
3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 491.56 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 70011193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).