1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid

C17H14F3NO2 — CID 175090095

IUPAC1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid
SMILESCN1c2c(cccc2C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO2/c1-21-14(10-5-7-12(8-6-10)17(18,19)20)9-11-3-2-4-13(15(11)21)16(22)23/h2-8,14H,9H2,1H3,(H,22,23)
InChIKeySYSJJSYNHPNAJP-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.14
Rot. Bonds2

About 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid

1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid (PubChem CID 175090095) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid
PubChem CID175090095
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid
SMILESCN1c2c(cccc2C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO2/c1-21-14(10-5-7-12(8-6-10)17(18,19)20)9-11-3-2-4-13(15(11)21)16(22)23/h2-8,14H,9H2,1H3,(H,22,23)
InChIKeySYSJJSYNHPNAJP-UHFFFAOYSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid
CID 155674381
4-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 115062318
1-[2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110257792
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 68827536
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
1-methyl-2-oxo-3H-indole-7-carboxylic acid
CID 46941532
1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 95828293
1-[4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110258666
2-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
CID 94819890
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid?
The IUPAC name of 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid (CID 175090095) is 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid?
The canonical SMILES for 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid is CN1c2c(cccc2C(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid?
The InChIKey is SYSJJSYNHPNAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-21-14(10-5-7-12(8-6-10)17(18,19)20)9-11-3-2-4-13(15(11)21)16(22)23/h2-8,14H,9H2,1H3,(H,22,23).
What are the key properties of 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid?
1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-7-carboxylic acid is sourced from PubChem (CID 175090095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).