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

C19H18N2O2 — CID 854864

IUPAC(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H18N2O2/c1-11-6-2-3-7-12(11)17-18-14(10-16(21-17)19(22)23)13-8-4-5-9-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyZWUFJJZEDYFKJZ-SJORKVTESA-N
MW306.37 g/mol
LogP3.16
Rot. Bonds2

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

(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 854864) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID854864
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C19H18N2O2/c1-11-6-2-3-7-12(11)17-18-14(10-16(21-17)19(22)23)13-8-4-5-9-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyZWUFJJZEDYFKJZ-SJORKVTESA-N
XLogP3.16
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4037578
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
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
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 854864) is (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is ZWUFJJZEDYFKJZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-6-2-3-7-12(11)17-18-14(10-16(21-17)19(22)23)13-8-4-5-9-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 854864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).