methyl N-[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-yl]carbamate

C32H35FN6O3 — CID 118196664

About methyl N-[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-yl]carbamate

methyl N-[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-yl]carbamate (PubChem CID 118196664) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl N-[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-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[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-yl]carbamate
• PubChem CID: 118196664
• Molecular Formula: C32H35FN6O3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.28
• IUPAC Name: methyl N-[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-yl]carbamate
• SMILES: COC(=O)NC(C)(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F
• InChI: InChI=1S/C32H35FN6O3/c1-19-28(38(4)37-36-19)22-17-25-27(34-18-22)23-11-12-24(32(2,3)35-31(40)41-5)26(33)30(23)39(25)29(20-9-7-6-8-10-20)21-13-15-42-16-14-21/h6-12,17-18,21,29H,13-16H2,1-5H3,(H,35,40)/t29-/m1/s1
• InChIKey: WDHSXBMZTHNROU-GDLZYMKVSA-N
• XLogP: 6.04
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[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-yl]carbamate?

The IUPAC name of methyl N-[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-yl]carbamate (CID 118196664) is methyl N-[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-yl]carbamate.

What is the SMILES notation for methyl N-[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-yl]carbamate?

The canonical SMILES for methyl N-[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-yl]carbamate is COC(=O)NC(C)(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F.

What is the InChIKey of methyl N-[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-yl]carbamate?

The InChIKey is WDHSXBMZTHNROU-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-19-28(38(4)37-36-19)22-17-25-27(34-18-22)23-11-12-24(32(2,3)35-31(40)41-5)26(33)30(23)39(25)29(20-9-7-6-8-10-20)21-13-15-42-16-14-21/h6-12,17-18,21,29H,13-16H2,1-5H3,(H,35,40)/t29-/m1/s1.

What are the key properties of methyl N-[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-yl]carbamate?

methyl N-[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-yl]carbamate has a molecular weight of 570.67 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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-yl]carbamate is sourced from PubChem (CID 118196664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).