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

C24H24Cl2N2O — CID 67881301

IUPAC1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H24Cl2N2O/c1-27-16-21(20-14-19(25)7-8-23(20)27)24(29)9-6-17-10-12-28(13-11-17)15-18-4-2-3-5-22(18)26/h2-9,14,16-17H,10-13,15H2,1H3
InChIKeyHWHGCNVDUCFKNA-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.14
Rot. Bonds5

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

1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one (PubChem CID 67881301) 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-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
PubChem CID67881301
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H24Cl2N2O/c1-27-16-21(20-14-19(25)7-8-23(20)27)24(29)9-6-17-10-12-28(13-11-17)15-18-4-2-3-5-22(18)26/h2-9,14,16-17H,10-13,15H2,1H3
InChIKeyHWHGCNVDUCFKNA-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

Jwh 018
CID 10382701
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AM-694
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Jwh 203
CID 44397500
1-((N-Methyl-2-piperidinyl)methyl)-3-(2-iodobenzoyl)-1H-indole
CID 10226340
Jwh-398
CID 57458928
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
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2-(4-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397532
[1-[(1-Methylpiperidin-2-yl)methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11537652
(1-hexyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 52224389
Jwh-167
CID 44397502

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one (CID 67881301) is 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-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-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one is Cn1cc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
The InChIKey is HWHGCNVDUCFKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O/c1-27-16-21(20-14-19(25)7-8-23(20)27)24(29)9-6-17-10-12-28(13-11-17)15-18-4-2-3-5-22(18)26/h2-9,14,16-17H,10-13,15H2,1H3.
What are the key properties of 1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one?
1-(5-chloro-1-methylindol-3-yl)-3-[1-[(2-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-[(2-chlorophenyl)methyl]piperidin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 67881301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).