N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide

C30H30ClFN4O2 — CID 123897149

About N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide (PubChem CID 123897149) has the molecular formula C30H30ClFN4O2 and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 123897149
• Molecular Formula: C30H30ClFN4O2
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(F)cc3)CC2)c2cc3c(cc21)COC3
• InChI: InChI=1S/C30H30ClFN4O2/c31-28-14-22(7-10-33-28)17-34-29(37)36-20-30(26-15-23-18-38-19-24(23)16-27(26)36)8-12-35(13-9-30)11-1-2-21-3-5-25(32)6-4-21/h1-7,10,14-16H,8-9,11-13,17-20H2,(H,34,37)
• InChIKey: LTCNMIBBDOLRPU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide (CID 123897149) is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(F)cc3)CC2)c2cc3c(cc21)COC3.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is LTCNMIBBDOLRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O2/c31-28-14-22(7-10-33-28)17-34-29(37)36-20-30(26-15-23-18-38-19-24(23)16-27(26)36)8-12-35(13-9-30)11-1-2-21-3-5-25(32)6-4-21/h1-7,10,14-16H,8-9,11-13,17-20H2,(H,34,37).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[5,7-dihydro-2H-furo[3,4-f]indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 123897149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).