3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile

C38H40N4O — CID 168948460

IUPAC3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CC=C(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIInChI=1S/C38H40N4O/c39-24-29-6-9-37-36(21-29)32(25-40-37)14-19-41-17-12-30(13-18-41)31-7-8-35-33(22-31)23-34(38(35)43)20-27-10-15-42(16-11-27)26-28-4-2-1-3-5-28/h1-9,12,21-22,25,27,34,40H,10-11,13-20,23,26H2
InChIKeyBRYQJFJQWSJSOQ-UHFFFAOYSA-N
MW568.77 g/mol
LogP7.03
Rot. Bonds8

About 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile

3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 168948460) has the molecular formula C38H40N4O and a molecular weight of 568.77 g/mol. Its IUPAC name is 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID168948460
Molecular FormulaC38H40N4O
Molecular Weight568.77 g/mol
Exact Mass568.32
IUPAC Name3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CC=C(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIInChI=1S/C38H40N4O/c39-24-29-6-9-37-36(21-29)32(25-40-37)14-19-41-17-12-30(13-18-41)31-7-8-35-33(22-31)23-34(38(35)43)20-27-10-15-42(16-11-27)26-28-4-2-1-3-5-28/h1-9,12,21-22,25,27,34,40H,10-11,13-20,23,26H2
InChIKeyBRYQJFJQWSJSOQ-UHFFFAOYSA-N
XLogP7.03
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile 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 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 168948460) is 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCN3CC=C(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1.
What is the InChIKey of 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is BRYQJFJQWSJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O/c39-24-29-6-9-37-36(21-29)32(25-40-37)14-19-41-17-12-30(13-18-41)31-7-8-35-33(22-31)23-34(38(35)43)20-27-10-15-42(16-11-27)26-28-4-2-1-3-5-28/h1-9,12,21-22,25,27,34,40H,10-11,13-20,23,26H2.
What are the key properties of 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 568.77 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[(1-benzylpiperidin-4-yl)methyl]-1-oxo-2,3-dihydroinden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 168948460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).