(1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone

C29H33F4N3O — CID 145418277

About (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone

(1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone (PubChem CID 145418277) has the molecular formula C29H33F4N3O and a molecular weight of 515.60 g/mol. Its IUPAC name is (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone.

Molecular Properties

• Compound Name: (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone
• PubChem CID: 145418277
• Molecular Formula: C29H33F4N3O
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.26
• IUPAC Name: (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone
• SMILES: CCCCN1CC(C(=O)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)CF)c(F)c2)C1
• InChI: InChI=1S/C29H33F4N3O/c1-3-4-9-35-14-19(15-35)29(37)18-11-23(32)26(24(33)12-18)28-27-22(21-7-5-6-8-25(21)34-27)10-17(2)36(28)16-20(31)13-30/h5-8,11-12,17,19-20,28,34H,3-4,9-10,13-16H2,1-2H3/t17-,20?,28-/m1/s1
• InChIKey: XRLCYLVRLVTQAG-QPADQPFZSA-N
• XLogP: 6.00
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone?

The IUPAC name of (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone (CID 145418277) is (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone.

What is the SMILES notation for (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone?

The canonical SMILES for (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone is CCCCN1CC(C(=O)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)CF)c(F)c2)C1.

What is the InChIKey of (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone?

The InChIKey is XRLCYLVRLVTQAG-QPADQPFZSA-N. The full InChI is InChI=1S/C29H33F4N3O/c1-3-4-9-35-14-19(15-35)29(37)18-11-23(32)26(24(33)12-18)28-27-22(21-7-5-6-8-25(21)34-27)10-17(2)36(28)16-20(31)13-30/h5-8,11-12,17,19-20,28,34H,3-4,9-10,13-16H2,1-2H3/t17-,20?,28-/m1/s1.

What are the key properties of (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone?

(1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone has a molecular weight of 515.60 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1-butylazetidin-3-yl)-[4-[(1R,3R)-2-(2,3-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methanone is sourced from PubChem (CID 145418277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).