3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

C21H21ClN2O2 — CID 122192184

IUPAC3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIInChI=1S/C21H21ClN2O2/c1-13-12-17-16-4-2-3-5-18(16)23-20(17)21(24(13)11-10-19(25)26)14-6-8-15(22)9-7-14/h2-9,13,21,23H,10-12H2,1H3,(H,25,26)/t13-,21-/m1/s1
InChIKeyBGWIRVUOHABHMB-LRTDBIEQSA-N
MW368.86 g/mol
LogP4.63
Rot. Bonds4

About 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 122192184) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
PubChem CID122192184
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIInChI=1S/C21H21ClN2O2/c1-13-12-17-16-4-2-3-5-18(16)23-20(17)21(24(13)11-10-19(25)26)14-6-8-15(22)9-7-14/h2-9,13,21,23H,10-12H2,1H3,(H,25,26)/t13-,21-/m1/s1
InChIKeyBGWIRVUOHABHMB-LRTDBIEQSA-N
XLogP4.63
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Taragarestrant
CID 130330722
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid
CID 86345430
1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 135230893
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 122192190
(1R,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744949
6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4312383
6-Chloro-1-(4-methylphenyl)-2-(3-phenylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11661899
1-[(1S)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11718901
1-(4-chlorophenyl)-2-(3-cyclopentylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16031104
{2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-ethyl}-ethyl-methyl-amine
CID 44324056
4-(4-Chlorophenyl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-ol
CID 44438230
3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (CID 122192184) is 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O.
What is the InChIKey of 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The InChIKey is BGWIRVUOHABHMB-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13-12-17-16-4-2-3-5-18(16)23-20(17)21(24(13)11-10-19(25)26)14-6-8-15(22)9-7-14/h2-9,13,21,23H,10-12H2,1H3,(H,25,26)/t13-,21-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 368.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 122192184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).