1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C15H18N2O2 — CID 3143289

IUPAC1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19)
InChIKeyPQJWDNCGZBQHRJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.46
Rot. Bonds2

About 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3143289) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3143289
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19)
InChIKeyPQJWDNCGZBQHRJ-UHFFFAOYSA-N
XLogP2.46
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.46
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 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3143289) is 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is PQJWDNCGZBQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3143289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).