1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid

C23H18FNO3 — CID 21079394

IUPAC1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C23H18FNO3/c24-18-11-9-16(10-12-18)13-25-14-19(23(26)27)22-20(25)7-4-8-21(22)28-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,26,27)
InChIKeyIBNVAKKSLGBYRW-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.11
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid

1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid (PubChem CID 21079394) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
PubChem CID21079394
Molecular FormulaC23H18FNO3
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C23H18FNO3/c24-18-11-9-16(10-12-18)13-25-14-19(23(26)27)22-20(25)7-4-8-21(22)28-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,26,27)
InChIKeyIBNVAKKSLGBYRW-UHFFFAOYSA-N
XLogP5.11
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
2-(1-benzyl-4-phenylmethoxyindol-3-yl)-N,N-dimethylethanamine
CID 154159939
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90991081
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
CID 46398734

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid (CID 21079394) is 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(F)cc2)c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid?
The InChIKey is IBNVAKKSLGBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3/c24-18-11-9-16(10-12-18)13-25-14-19(23(26)27)22-20(25)7-4-8-21(22)28-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,26,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid is sourced from PubChem (CID 21079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).