2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide

C27H31N3O2 — CID 11048252

IUPAC2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
SMILESNC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C27H31N3O2/c28-25(31)22-10-11-23-24-21(22)9-6-15-27(24,26(32)29-23)14-4-5-16-30-17-12-20(13-18-30)19-7-2-1-3-8-19/h1-3,7-8,10-12H,4-6,9,13-18H2,(H2,28,31)(H,29,32)
InChIKeyIXXLKQZULGARNF-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.27
Rot. Bonds7

About 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide

2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide (PubChem CID 11048252) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide.

Molecular Properties

Compound Name2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
PubChem CID11048252
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
SMILESNC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C27H31N3O2/c28-25(31)22-10-11-23-24-21(22)9-6-15-27(24,26(32)29-23)14-4-5-16-30-17-12-20(13-18-30)19-7-2-1-3-8-19/h1-3,7-8,10-12H,4-6,9,13-18H2,(H2,28,31)(H,29,32)
InChIKeyIXXLKQZULGARNF-UHFFFAOYSA-N
XLogP4.27
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The IUPAC name of 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide (CID 11048252) is 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide.
What is the SMILES notation for 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The canonical SMILES for 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide is NC(=O)c1ccc2c3c1CCCC3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2.
What is the InChIKey of 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
The InChIKey is IXXLKQZULGARNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c28-25(31)22-10-11-23-24-21(22)9-6-15-27(24,26(32)29-23)14-4-5-16-30-17-12-20(13-18-30)19-7-2-1-3-8-19/h1-3,7-8,10-12H,4-6,9,13-18H2,(H2,28,31)(H,29,32).
What are the key properties of 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide?
2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide is sourced from PubChem (CID 11048252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).