4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid

C30H24FNO3 — CID 18373374

IUPAC4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C30H24FNO3/c1-35-28-17-23(30(33)34)13-12-22(28)16-24-19-32(27-15-14-25(31)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34)
InChIKeyTYQUWKMJFQSFJA-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.72
Rot. Bonds7

About 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid

4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid (PubChem CID 18373374) has the molecular formula C30H24FNO3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid
PubChem CID18373374
Molecular FormulaC30H24FNO3
Molecular Weight465.52 g/mol
Exact Mass465.17
IUPAC Name4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C30H24FNO3/c1-35-28-17-23(30(33)34)13-12-22(28)16-24-19-32(27-15-14-25(31)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34)
InChIKeyTYQUWKMJFQSFJA-UHFFFAOYSA-N
XLogP6.72
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[5-(2-Cyclopentyl-acetylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid
CID 14626842

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid (CID 18373374) is 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is TYQUWKMJFQSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO3/c1-35-28-17-23(30(33)34)13-12-22(28)16-24-19-32(27-15-14-25(31)18-26(24)27)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,17-19,29H,16H2,1H3,(H,33,34).
What are the key properties of 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid?
4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 465.52 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-5-fluoroindol-3-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 18373374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).