(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C14H18N2 — CID 7262088

IUPAC(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(C)[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H18N2/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15-16H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyANFOWSMYMVVVLD-ZDUSSCGKSA-N
MW214.31 g/mol
LogP3.01
Rot. Bonds1

About (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 7262088) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID7262088
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(C)[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H18N2/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15-16H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyANFOWSMYMVVVLD-ZDUSSCGKSA-N
XLogP3.01
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 7262088) is (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(C)[C@@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ANFOWSMYMVVVLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15-16H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 214.31 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 7262088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).