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

C24H24Cl2N2O — CID 67881235

IUPAC1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H24Cl2N2O/c1-27-16-22(21-14-20(26)7-8-23(21)27)24(29)9-4-17-10-12-28(13-11-17)15-18-2-5-19(25)6-3-18/h2-9,14,16-17H,10-13,15H2,1H3
InChIKeyDBZJMZKGGONDAG-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.14
Rot. Bonds5

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

1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one (PubChem CID 67881235) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
PubChem CID67881235
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H24Cl2N2O/c1-27-16-22(21-14-20(26)7-8-23(21)27)24(29)9-4-17-10-12-28(13-11-17)15-18-2-5-19(25)6-3-18/h2-9,14,16-17H,10-13,15H2,1H3
InChIKeyDBZJMZKGGONDAG-UHFFFAOYSA-N
XLogP6.14
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1-methylindol-3-yl)-3-[1-(1-phenylethyl)piperidin-4-yl]prop-2-en-1-one
CID 152690740
benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate
CID 67881204
1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 95088489
1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53117838
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
CID 143232166
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
CID 67881230
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
2-(5-chloro-1-methylindol-3-yl)propanoic acid
CID 18175124
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
CID 167940306
6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
CID 54113253
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10429753

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one (CID 67881235) is 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one is Cn1cc(C(=O)C=CC2CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The InChIKey is DBZJMZKGGONDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O/c1-27-16-22(21-14-20(26)7-8-23(21)27)24(29)9-4-17-10-12-28(13-11-17)15-18-2-5-19(25)6-3-18/h2-9,14,16-17H,10-13,15H2,1H3.
What are the key properties of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
1-(5-chloro-1-methylindol-3-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one has a molecular weight of 427.38 g/mol, XLogP of 6.14, 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-[(4-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 67881235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).