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

C15H18N2O2 — CID 3161832

IUPAC1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-2-5-12-14-10(8-13(16-12)15(18)19)9-6-3-4-7-11(9)17-14/h3-4,6-7,12-13,16-17H,2,5,8H2,1H3,(H,18,19)
InChIKeyMCRTVLJNXKXHBA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.61
Rot. Bonds3

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

1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3161832) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3161832
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-2-5-12-14-10(8-13(16-12)15(18)19)9-6-3-4-7-11(9)17-14/h3-4,6-7,12-13,16-17H,2,5,8H2,1H3,(H,18,19)
InChIKeyMCRTVLJNXKXHBA-UHFFFAOYSA-N
XLogP2.61
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.61
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-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3161832) is 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MCRTVLJNXKXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-5-12-14-10(8-13(16-12)15(18)19)9-6-3-4-7-11(9)17-14/h3-4,6-7,12-13,16-17H,2,5,8H2,1H3,(H,18,19).
What are the key properties of 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-propyl-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 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3161832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).