3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole

C31H33N6O5S2- — CID 135315072

About 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole (PubChem CID 135315072) has the molecular formula C31H33N6O5S2- and a molecular weight of 633.78 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole
• PubChem CID: 135315072
• Molecular Formula: C31H33N6O5S2-
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.20
• IUPAC Name: 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c(C4(NS(=O)[O-])CC4)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H34N6O5S2/c1-19-28(36(2)35-33-19)22-17-24-27(32-18-22)26-23(31(13-14-31)34-43(38)39)9-10-25(44(3,40)41)30(26)37(24)29(20-7-5-4-6-8-20)21-11-15-42-16-12-21/h4-10,17-18,21,29,34H,11-16H2,1-3H3,(H,38,39)/p-1/t29-/m1/s1
• InChIKey: KIXYCIUAZJRUIM-GDLZYMKVSA-M
• XLogP: 4.09
• TPSA: 144.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole?

The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole (CID 135315072) is 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole.

What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole?

The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(C4(NS(=O)[O-])CC4)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole?

The InChIKey is KIXYCIUAZJRUIM-GDLZYMKVSA-M. The full InChI is InChI=1S/C31H34N6O5S2/c1-19-28(36(2)35-33-19)22-17-24-27(32-18-22)26-23(31(13-14-31)34-43(38)39)9-10-25(44(3,40)41)30(26)37(24)29(20-7-5-4-6-8-20)21-11-15-42-16-12-21/h4-10,17-18,21,29,34H,11-16H2,1-3H3,(H,38,39)/p-1/t29-/m1/s1.

What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole?

3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole has a molecular weight of 633.78 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole is sourced from PubChem (CID 135315072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).