1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid

C16H11ClFNO2 — CID 103047013

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3F)c2c1
InChIInChI=1S/C16H11ClFNO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyQNCZUUFWMCUGBD-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.18
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid

1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid (PubChem CID 103047013) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
PubChem CID103047013
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3F)c2c1
InChIInChI=1S/C16H11ClFNO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyQNCZUUFWMCUGBD-UHFFFAOYSA-N
XLogP4.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carbaldehyde
CID 103047362
[1-[(5-chloro-2-fluorophenyl)methyl]indol-6-yl]methanol
CID 103047381
2-[(6-chloroindol-1-yl)methyl]benzoic acid
CID 43473250
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid (CID 103047013) is 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3F)c2c1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid?
The InChIKey is QNCZUUFWMCUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid?
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid has a molecular weight of 303.72 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 103047013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).