2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C29H33N3O — CID 44534873

IUPAC2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCCN1CC=C(c2c[nH]c4ccccc24)CC1)CCC3
InChIInChI=1S/C29H33N3O/c33-28-29(16-7-9-22-8-6-12-26(31-28)27(22)29)15-4-1-5-17-32-18-13-21(14-19-32)24-20-30-25-11-3-2-10-23(24)25/h2-3,6,8,10-13,20,30H,1,4-5,7,9,14-19H2,(H,31,33)
InChIKeyYITRFDKXVGYFEH-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.04
Rot. Bonds7

About 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 44534873) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID44534873
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCCN1CC=C(c2c[nH]c4ccccc24)CC1)CCC3
InChIInChI=1S/C29H33N3O/c33-28-29(16-7-9-22-8-6-12-26(31-28)27(22)29)15-4-1-5-17-32-18-13-21(14-19-32)24-20-30-25-11-3-2-10-23(24)25/h2-3,6,8,10-13,20,30H,1,4-5,7,9,14-19H2,(H,31,33)
InChIKeyYITRFDKXVGYFEH-UHFFFAOYSA-N
XLogP6.04
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[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 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 44534873) is 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCCN1CC=C(c2c[nH]c4ccccc24)CC1)CCC3.
What is the InChIKey of 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is YITRFDKXVGYFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c33-28-29(16-7-9-22-8-6-12-26(31-28)27(22)29)15-4-1-5-17-32-18-13-21(14-19-32)24-20-30-25-11-3-2-10-23(24)25/h2-3,6,8,10-13,20,30H,1,4-5,7,9,14-19H2,(H,31,33).
What are the key properties of 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 439.60 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[5-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 44534873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).