(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C20H20N2O2 — CID 118730144

IUPAC(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)c(C)c1
InChIInChI=1S/C20H20N2O2/c1-11-7-8-13(12(2)9-11)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyHKLAMINPXDNKHY-ZWKOTPCHSA-N
MW320.39 g/mol
LogP3.47
Rot. Bonds2

About (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 118730144) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID118730144
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)c(C)c1
InChIInChI=1S/C20H20N2O2/c1-11-7-8-13(12(2)9-11)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyHKLAMINPXDNKHY-ZWKOTPCHSA-N
XLogP3.47
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 118730144) is (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)c(C)c1.
What is the InChIKey of (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is HKLAMINPXDNKHY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-11-7-8-13(12(2)9-11)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(2,4-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 118730144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).