pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C28H36ClF2N3O3 — CID 164823392

About pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 164823392) has the molecular formula C28H36ClF2N3O3 and a molecular weight of 536.06 g/mol. Its IUPAC name is pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 164823392
• Molecular Formula: C28H36ClF2N3O3
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.24
• IUPAC Name: pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: CCCCCOC(=O)NC12CC([C@H]3c4[nH]c5c(F)cc(F)cc5c4C[C@H](CCCC)N3C(=O)CCl)(C1)C2
• InChI: InChI=1S/C28H36ClF2N3O3/c1-3-5-7-9-37-26(36)33-28-14-27(15-28,16-28)25-24-20(19-10-17(30)11-21(31)23(19)32-24)12-18(8-6-4-2)34(25)22(35)13-29/h10-11,18,25,32H,3-9,12-16H2,1-2H3,(H,33,36)/t18-,25+,27?,28?/m0/s1
• InChIKey: VOORVUUYHDPSDD-JPUQXTHISA-N
• XLogP: 6.51
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 164823392) is pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CCCCCOC(=O)NC12CC([C@H]3c4[nH]c5c(F)cc(F)cc5c4C[C@H](CCCC)N3C(=O)CCl)(C1)C2.

What is the InChIKey of pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is VOORVUUYHDPSDD-JPUQXTHISA-N. The full InChI is InChI=1S/C28H36ClF2N3O3/c1-3-5-7-9-37-26(36)33-28-14-27(15-28,16-28)25-24-20(19-10-17(30)11-21(31)23(19)32-24)12-18(8-6-4-2)34(25)22(35)13-29/h10-11,18,25,32H,3-9,12-16H2,1-2H3,(H,33,36)/t18-,25+,27?,28?/m0/s1.

What are the key properties of pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?

pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 536.06 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 164823392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).