3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol

C28H35ClF2N4O — CID 157252055

About 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol

3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol (PubChem CID 157252055) has the molecular formula C28H35ClF2N4O and a molecular weight of 517.06 g/mol. Its IUPAC name is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol
• PubChem CID: 157252055
• Molecular Formula: C28H35ClF2N4O
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.25
• IUPAC Name: 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol
• SMILES: CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(Cl)CO)c(F)c2)C1
• InChI: InChI=1S/C28H35ClF2N4O/c1-3-4-9-34-14-20(15-34)32-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)33-27)10-17(2)35(28)13-18(29)16-36/h5-8,11-12,17-18,20,28,32-33,36H,3-4,9-10,13-16H2,1-2H3
• InChIKey: BPDXXRCCMABONV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 54.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol?

The IUPAC name of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol (CID 157252055) is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol.

What is the SMILES notation for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol?

The canonical SMILES for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol is CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(Cl)CO)c(F)c2)C1.

What is the InChIKey of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol?

The InChIKey is BPDXXRCCMABONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF2N4O/c1-3-4-9-34-14-20(15-34)32-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)33-27)10-17(2)35(28)13-18(29)16-36/h5-8,11-12,17-18,20,28,32-33,36H,3-4,9-10,13-16H2,1-2H3.

What are the key properties of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol?

3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol has a molecular weight of 517.06 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloropropan-1-ol is sourced from PubChem (CID 157252055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).