1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C19H17ClN2O3 — CID 4555543

IUPAC1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H17ClN2O3/c1-25-16-7-6-10(20)8-13(16)18-17-12(9-15(22-18)19(23)24)11-4-2-3-5-14(11)21-17/h2-8,15,18,21-22H,9H2,1H3,(H,23,24)
InChIKeyNOXDHGAOHZZGBL-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.52
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 4555543) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID4555543
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H17ClN2O3/c1-25-16-7-6-10(20)8-13(16)18-17-12(9-15(22-18)19(23)24)11-4-2-3-5-14(11)21-17/h2-8,15,18,21-22H,9H2,1H3,(H,23,24)
InChIKeyNOXDHGAOHZZGBL-UHFFFAOYSA-N
XLogP3.52
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

1-(2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3844892
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;ethane
CID 145074655
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
1-(4-tert-butyl-2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4273285
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145
methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4016868
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 4555543) is 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc(Cl)cc1C1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is NOXDHGAOHZZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-16-7-6-10(20)8-13(16)18-17-12(9-15(22-18)19(23)24)11-4-2-3-5-14(11)21-17/h2-8,15,18,21-22H,9H2,1H3,(H,23,24).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 4555543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).