6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C15H13ClN2S — CID 4305260

IUPAC6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIInChI=1S/C15H13ClN2S/c16-9-3-4-12-11(8-9)10-5-6-17-15(14(10)18-12)13-2-1-7-19-13/h1-4,7-8,15,17-18H,5-6H2
InChIKeyXSMTYWOSTUNGOO-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.12
Rot. Bonds1

About 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4305260) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4305260
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIInChI=1S/C15H13ClN2S/c16-9-3-4-12-11(8-9)10-5-6-17-15(14(10)18-12)13-2-1-7-19-13/h1-4,7-8,15,17-18H,5-6H2
InChIKeyXSMTYWOSTUNGOO-UHFFFAOYSA-N
XLogP4.12
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-1-thiophen-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 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4305260) is 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1.
What is the InChIKey of 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XSMTYWOSTUNGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-9-3-4-12-11(8-9)10-5-6-17-15(14(10)18-12)13-2-1-7-19-13/h1-4,7-8,15,17-18H,5-6H2.
What are the key properties of 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 288.80 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4305260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).