1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one

C27H32N2O — CID 11729084

IUPAC1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCN1C(=O)C2(CCCCN3CC=C(c4ccccc4)CC3)CCCc3cccc1c32
InChIInChI=1S/C27H32N2O/c1-28-24-13-7-11-23-12-8-17-27(25(23)24,26(28)30)16-5-6-18-29-19-14-22(15-20-29)21-9-3-2-4-10-21/h2-4,7,9-11,13-14H,5-6,8,12,15-20H2,1H3
InChIKeyJIRCLBZTHLKVQB-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.20
Rot. Bonds6

About 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one

1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one (PubChem CID 11729084) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one
PubChem CID11729084
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCN1C(=O)C2(CCCCN3CC=C(c4ccccc4)CC3)CCCc3cccc1c32
InChIInChI=1S/C27H32N2O/c1-28-24-13-7-11-23-12-8-17-27(25(23)24,26(28)30)16-5-6-18-29-19-14-22(15-20-29)21-9-3-2-4-10-21/h2-4,7,9-11,13-14H,5-6,8,12,15-20H2,1H3
InChIKeyJIRCLBZTHLKVQB-UHFFFAOYSA-N
XLogP5.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one?
The IUPAC name of 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one (CID 11729084) is 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one.
What is the SMILES notation for 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one?
The canonical SMILES for 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one is CN1C(=O)C2(CCCCN3CC=C(c4ccccc4)CC3)CCCc3cccc1c32.
What is the InChIKey of 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one?
The InChIKey is JIRCLBZTHLKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-28-24-13-7-11-23-12-8-17-27(25(23)24,26(28)30)16-5-6-18-29-19-14-22(15-20-29)21-9-3-2-4-10-21/h2-4,7,9-11,13-14H,5-6,8,12,15-20H2,1H3.
What are the key properties of 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one?
1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one has a molecular weight of 400.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4,5-dihydro-3H-benzo[cd]indol-2-one is sourced from PubChem (CID 11729084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).