1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one

C25H27ClN2O — CID 152690740

IUPAC1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one
SMILESCC(c1ccccc1)N1CCC(C=CC(=O)c2cn(C)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H27ClN2O/c1-18(20-6-4-3-5-7-20)28-14-12-19(13-15-28)8-11-25(29)23-17-27(2)24-10-9-21(26)16-22(23)24/h3-11,16-19H,12-15H2,1-2H3
InChIKeyZPMUWKAFJQVSAX-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.04
Rot. Bonds5

About 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one

1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one (PubChem CID 152690740) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one
PubChem CID152690740
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one
SMILESCC(c1ccccc1)N1CCC(C=CC(=O)c2cn(C)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H27ClN2O/c1-18(20-6-4-3-5-7-20)28-14-12-19(13-15-28)8-11-25(29)23-17-27(2)24-10-9-21(26)16-22(23)24/h3-11,16-19H,12-15H2,1-2H3
InChIKeyZPMUWKAFJQVSAX-UHFFFAOYSA-N
XLogP6.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-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-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one (CID 152690740) is 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one is CC(c1ccccc1)N1CCC(C=CC(=O)c2cn(C)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one?
The InChIKey is ZPMUWKAFJQVSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c1-18(20-6-4-3-5-7-20)28-14-12-19(13-15-28)8-11-25(29)23-17-27(2)24-10-9-21(26)16-22(23)24/h3-11,16-19H,12-15H2,1-2H3.
What are the key properties of 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one?
1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one has a molecular weight of 406.96 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 152690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).