4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid

C21H18F3NO4S — CID 138658679

IUPAC4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(C(=O)O)C3)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO4S/c1-30(28,29)14-7-6-12(17(10-14)21(22,23)24)8-16-15-4-2-3-5-18(15)25-11-13(20(26)27)9-19(16)25/h2-7,10,13H,8-9,11H2,1H3,(H,26,27)
InChIKeyQKFCEHDZLGMHFM-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.91
Rot. Bonds4

About 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid

4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid (PubChem CID 138658679) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
PubChem CID138658679
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(C(=O)O)C3)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO4S/c1-30(28,29)14-7-6-12(17(10-14)21(22,23)24)8-16-15-4-2-3-5-18(15)25-11-13(20(26)27)9-19(16)25/h2-7,10,13H,8-9,11H2,1H3,(H,26,27)
InChIKeyQKFCEHDZLGMHFM-UHFFFAOYSA-N
XLogP3.91
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
CID 138658795
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 23627404
2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 142613626
2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
CID 138659035
2-[(7R)-7-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54586607
2-[10-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid;10-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-6-carboxylic acid;2-[10-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid;2-[10-(quinolin-2-ylmethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
CID 163874463
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
10-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid
CID 138659038
2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 135283241
[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-phenylmethanol
CID 142774744
ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 66936503
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid?
The IUPAC name of 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid (CID 138658679) is 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid?
The canonical SMILES for 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid is CS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(C(=O)O)C3)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid?
The InChIKey is QKFCEHDZLGMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-30(28,29)14-7-6-12(17(10-14)21(22,23)24)8-16-15-4-2-3-5-18(15)25-11-13(20(26)27)9-19(16)25/h2-7,10,13H,8-9,11H2,1H3,(H,26,27).
What are the key properties of 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid?
4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid is sourced from PubChem (CID 138658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).