2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid

C20H17F3N2O4S — CID 177008846

IUPAC2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1c2c(c3ccccc31)CN(S(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H17F3N2O4S/c21-20(22,23)30(28,29)24-10-9-18-16(12-24)15-7-3-4-8-17(15)25(18)11-13-5-1-2-6-14(13)19(26)27/h1-8H,9-12H2,(H,26,27)
InChIKeyOTMMNISFNOOFJE-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.60
Rot. Bonds4

About 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid

2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid (PubChem CID 177008846) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
PubChem CID177008846
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1c2c(c3ccccc31)CN(S(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H17F3N2O4S/c21-20(22,23)30(28,29)24-10-9-18-16(12-24)15-7-3-4-8-17(15)25(18)11-13-5-1-2-6-14(13)19(26)27/h1-8H,9-12H2,(H,26,27)
InChIKeyOTMMNISFNOOFJE-UHFFFAOYSA-N
XLogP3.60
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
CID 177008837
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008935
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 177008886
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 42695040
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid (CID 177008846) is 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid is O=C(O)c1ccccc1Cn1c2c(c3ccccc31)CN(S(=O)(=O)C(F)(F)F)CC2.
What is the InChIKey of 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid?
The InChIKey is OTMMNISFNOOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c21-20(22,23)30(28,29)24-10-9-18-16(12-24)15-7-3-4-8-17(15)25(18)11-13-5-1-2-6-14(13)19(26)27/h1-8H,9-12H2,(H,26,27).
What are the key properties of 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid?
2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid has a molecular weight of 438.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 177008846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).