(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone

C61H62F2N10O4 — CID 118197017

About (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone

(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone (PubChem CID 118197017) has the molecular formula C61H62F2N10O4 and a molecular weight of 1037.23 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone.

Molecular Properties

• Compound Name: (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
• PubChem CID: 118197017
• Molecular Formula: C61H62F2N10O4
• Molecular Weight: 1037.23 g/mol
• Exact Mass: 1036.49
• IUPAC Name: (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
• SMILES: CC(=O)c1cc2c(cc1F)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.Cc1nnn(C)c1-c1cnc2c3cc(F)c([C@@](C)(O)C4CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H34FN5O2.C29H28FN5O2/c1-19-30(37(3)36-35-19)22-15-28-29(34-18-22)24-16-26(33)25(32(2,39)23-9-10-23)17-27(24)38(28)31(20-7-5-4-6-8-20)21-11-13-40-14-12-21;1-17-28(34(3)33-32-17)21-13-26-27(31-16-21)23-14-24(30)22(18(2)36)15-25(23)35(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,15-18,21,23,31,39H,9-14H2,1-3H3;4-8,13-16,20,29H,9-12H2,1-3H3/t31-,32+;/m1./s1
• InChIKey: FEUZYULJEXYMBD-QMDRZIQZSA-N
• XLogP: 11.72
• TPSA: 152.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.23
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?

The IUPAC name of (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone (CID 118197017) is (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone.

What is the SMILES notation for (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?

The canonical SMILES for (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone is CC(=O)c1cc2c(cc1F)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.Cc1nnn(C)c1-c1cnc2c3cc(F)c([C@@](C)(O)C4CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?

The InChIKey is FEUZYULJEXYMBD-QMDRZIQZSA-N. The full InChI is InChI=1S/C32H34FN5O2.C29H28FN5O2/c1-19-30(37(3)36-35-19)22-15-28-29(34-18-22)24-16-26(33)25(32(2,39)23-9-10-23)17-27(24)38(28)31(20-7-5-4-6-8-20)21-11-13-40-14-12-21;1-17-28(34(3)33-32-17)21-13-26-27(31-16-21)23-14-24(30)22(18(2)36)15-25(23)35(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,15-18,21,23,31,39H,9-14H2,1-3H3;4-8,13-16,20,29H,9-12H2,1-3H3/t31-,32+;/m1./s1.

What are the key properties of (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?

(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone has a molecular weight of 1037.23 g/mol, XLogP of 11.72, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone is sourced from PubChem (CID 118197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).