1-benzyl-6-fluoroindole-3-carboxylic acid

C16H12FNO2 — CID 23073198

IUPAC1-benzyl-6-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C16H12FNO2/c17-12-6-7-13-14(16(19)20)10-18(15(13)8-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
InChIKeyHTDRYZVPNZQHOB-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.53
Rot. Bonds3

About 1-benzyl-6-fluoroindole-3-carboxylic acid

1-benzyl-6-fluoroindole-3-carboxylic acid (PubChem CID 23073198) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-benzyl-6-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-fluoroindole-3-carboxylic acid
PubChem CID23073198
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name1-benzyl-6-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C16H12FNO2/c17-12-6-7-13-14(16(19)20)10-18(15(13)8-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
InChIKeyHTDRYZVPNZQHOB-UHFFFAOYSA-N
XLogP3.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
CID 123958780
1-(cyclopropylmethyl)-6-fluoroindole-3-carboxylic acid
CID 23073204
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
[6-fluoro-1-(4-phenylbutyl)indol-3-yl]-morpholin-4-ylmethanone
CID 178132606
7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
CID 18448975
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55678779

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-fluoroindole-3-carboxylic acid (CID 23073198) is 1-benzyl-6-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-fluoroindole-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2cc(F)ccc12.
What is the InChIKey of 1-benzyl-6-fluoroindole-3-carboxylic acid?
The InChIKey is HTDRYZVPNZQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-12-6-7-13-14(16(19)20)10-18(15(13)8-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20).
What are the key properties of 1-benzyl-6-fluoroindole-3-carboxylic acid?
1-benzyl-6-fluoroindole-3-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 23073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).