1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid

C19H18N2O2 — CID 90752239

IUPAC1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
SMILESO=C(O)n1c2c(c3ccccc31)CCNC2Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-19(23)21-17-9-5-4-8-14(17)15-10-11-20-16(18(15)21)12-13-6-2-1-3-7-13/h1-9,16,20H,10-12H2,(H,22,23)
InChIKeyUNGFLXGHVJGOIG-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.60
Rot. Bonds2

About 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid

1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid (PubChem CID 90752239) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
PubChem CID90752239
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
SMILESO=C(O)n1c2c(c3ccccc31)CCNC2Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-19(23)21-17-9-5-4-8-14(17)15-10-11-20-16(18(15)21)12-13-6-2-1-3-7-13/h1-9,16,20H,10-12H2,(H,22,23)
InChIKeyUNGFLXGHVJGOIG-UHFFFAOYSA-N
XLogP3.60
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
1-tert-butyl-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
CID 175334508
1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 20513183
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 6448433
9-methoxy-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 13481645
8-benzyl-4-chloro-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 87999721
9-(methoxymethyl)-1-prop-2-enyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 14845123
4-oxo-2,3-dihydro-1H-carbazole-9-carboxylic acid
CID 166731468
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
3-benzyl-1,4-diazepan-2-one
CID 78068532
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid?
The IUPAC name of 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid (CID 90752239) is 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid.
What is the SMILES notation for 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid?
The canonical SMILES for 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid is O=C(O)n1c2c(c3ccccc31)CCNC2Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid?
The InChIKey is UNGFLXGHVJGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-19(23)21-17-9-5-4-8-14(17)15-10-11-20-16(18(15)21)12-13-6-2-1-3-7-13/h1-9,16,20H,10-12H2,(H,22,23).
What are the key properties of 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid?
1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid is sourced from PubChem (CID 90752239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).