9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole

C22H17ClN2O2S — CID 66766037

IUPAC9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole
SMILESCCCC#Cc1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17ClN2O2S/c1-2-3-5-8-16-11-12-21-19(13-16)20-14-17(23)15-24-22(20)25(21)28(26,27)18-9-6-4-7-10-18/h4,6-7,9-15H,2-3H2,1H3
InChIKeyQMHDRTOIIBIGQP-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.23
Rot. Bonds3

About 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole

9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole (PubChem CID 66766037) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole
PubChem CID66766037
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole
SMILESCCCC#Cc1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17ClN2O2S/c1-2-3-5-8-16-11-12-21-19(13-16)20-14-17(23)15-24-22(20)25(21)28(26,27)18-9-6-4-7-10-18/h4,6-7,9-15H,2-3H2,1H3
InChIKeyQMHDRTOIIBIGQP-UHFFFAOYSA-N
XLogP5.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-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 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole (CID 66766037) is 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole is CCCC#Cc1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole?
The InChIKey is QMHDRTOIIBIGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-2-3-5-8-16-11-12-21-19(13-16)20-14-17(23)15-24-22(20)25(21)28(26,27)18-9-6-4-7-10-18/h4,6-7,9-15H,2-3H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole?
9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole has a molecular weight of 408.91 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole is sourced from PubChem (CID 66766037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).