2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid

C31H33FN6O3 — CID 135315066

About 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid

2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid (PubChem CID 135315066) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid
• PubChem CID: 135315066
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)NC(=O)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H33FN6O3/c1-18-27(37(4)36-35-18)21-16-24-26(33-17-21)22-10-11-23(31(2,3)34-30(39)40)25(32)29(22)38(24)28(19-8-6-5-7-9-19)20-12-14-41-15-13-20/h5-11,16-17,20,28,34H,12-15H2,1-4H3,(H,39,40)/t28-/m1/s1
• InChIKey: PRSISBGDELYPJY-MUUNZHRXSA-N
• XLogP: 5.95
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid?

The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid (CID 135315066) is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid.

What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid?

The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)NC(=O)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid?

The InChIKey is PRSISBGDELYPJY-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-18-27(37(4)36-35-18)21-16-24-26(33-17-21)22-10-11-23(31(2,3)34-30(39)40)25(32)29(22)38(24)28(19-8-6-5-7-9-19)20-12-14-41-15-13-20/h5-11,16-17,20,28,34H,12-15H2,1-4H3,(H,39,40)/t28-/m1/s1.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid?

2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid has a molecular weight of 556.64 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid is sourced from PubChem (CID 135315066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).