1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C31H31FN6O3 — CID 177171308

About 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171308) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171308
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCC4CC43)cc12
• InChI: InChI=1S/C31H31FN6O3/c1-41-27-7-3-2-6-21(27)23-16-22(20-5-4-11-36(18-20)28(39)9-12-37-14-10-33-35-37)29(32)30-24(23)17-25(34-30)31(40)38-13-8-19-15-26(19)38/h2-3,5-7,10,14,16-17,19,26,34H,4,8-9,11-13,15,18H2,1H3
• InChIKey: BHQRHTNSUXULHC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171308) is 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCC4CC43)cc12.

What is the InChIKey of 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is BHQRHTNSUXULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-41-27-7-3-2-6-21(27)23-16-22(20-5-4-11-36(18-20)28(39)9-12-37-14-10-33-35-37)29(32)30-24(23)17-25(34-30)31(40)38-13-8-19-15-26(19)38/h2-3,5-7,10,14,16-17,19,26,34H,4,8-9,11-13,15,18H2,1H3.

What are the key properties of 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 554.63 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).