1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione

C29H27ClN2O2 — CID 110173436

IUPAC1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C29H27ClN2O2/c30-24-12-10-23(11-13-24)19-32-20-26(25-8-4-5-9-27(25)32)28(33)29(34)31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,20,22H,14-19H2
InChIKeyGLQYMWLRAHKNJT-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.01
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione

1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (PubChem CID 110173436) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
PubChem CID110173436
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C29H27ClN2O2/c30-24-12-10-23(11-13-24)19-32-20-26(25-8-4-5-9-27(25)32)28(33)29(34)31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,20,22H,14-19H2
InChIKeyGLQYMWLRAHKNJT-UHFFFAOYSA-N
XLogP6.01
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159
1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173158
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
2-[1-(1-benzylindole-3-carbonyl)piperidin-4-yl]acetic acid
CID 119177873
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917
1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 54041641
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955150
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
CID 143502800
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-cyclopropylacetamide
CID 41108991

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (CID 110173436) is 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The InChIKey is GLQYMWLRAHKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c30-24-12-10-23(11-13-24)19-32-20-26(25-8-4-5-9-27(25)32)28(33)29(34)31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,20,22H,14-19H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione has a molecular weight of 471.00 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 110173436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).