2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid

C18H11ClF3NO3 — CID 174890384

IUPAC2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid
SMILESCc1cc(C(F)(F)F)cc2ccn(C(=O)c3cccc(C(=O)O)c3Cl)c12
InChIInChI=1S/C18H11ClF3NO3/c1-9-7-11(18(20,21)22)8-10-5-6-23(15(9)10)16(24)12-3-2-4-13(14(12)19)17(25)26/h2-8H,1H3,(H,25,26)
InChIKeySFIJTVDTRATWTQ-UHFFFAOYSA-N
MW381.74 g/mol
LogP5.01
Rot. Bonds2

About 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid

2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid (PubChem CID 174890384) has the molecular formula C18H11ClF3NO3 and a molecular weight of 381.74 g/mol. Its IUPAC name is 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid
PubChem CID174890384
Molecular FormulaC18H11ClF3NO3
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Name2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid
SMILESCc1cc(C(F)(F)F)cc2ccn(C(=O)c3cccc(C(=O)O)c3Cl)c12
InChIInChI=1S/C18H11ClF3NO3/c1-9-7-11(18(20,21)22)8-10-5-6-23(15(9)10)16(24)12-3-2-4-13(14(12)19)17(25)26/h2-8H,1H3,(H,25,26)
InChIKeySFIJTVDTRATWTQ-UHFFFAOYSA-N
XLogP5.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.74
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone
CID 145206605
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
(2-chloro-3-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757184
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
6-(trifluoromethyl)quinoline-8-carboxylic acid
CID 129318996
[4-(ethylideneamino)-2,5-dimethylphenyl]-[5-(trifluoromethyl)indol-1-yl]methanone
CID 163372641
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
CID 142668987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid?
The IUPAC name of 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid (CID 174890384) is 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid is Cc1cc(C(F)(F)F)cc2ccn(C(=O)c3cccc(C(=O)O)c3Cl)c12.
What is the InChIKey of 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid?
The InChIKey is SFIJTVDTRATWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO3/c1-9-7-11(18(20,21)22)8-10-5-6-23(15(9)10)16(24)12-3-2-4-13(14(12)19)17(25)26/h2-8H,1H3,(H,25,26).
What are the key properties of 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid?
2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid has a molecular weight of 381.74 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[7-methyl-5-(trifluoromethyl)indole-1-carbonyl]benzoic acid is sourced from PubChem (CID 174890384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).