1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one

C18H23ClN2O — CID 113087458

IUPAC1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H23ClN2O/c1-12(2)9-18(22)21-7-5-13(6-8-21)16-11-20-17-4-3-14(19)10-15(16)17/h3-4,10-13,20H,5-9H2,1-2H3
InChIKeyPNJJVNTXDPDYEV-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.57
Rot. Bonds3

About 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one

1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 113087458) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID113087458
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H23ClN2O/c1-12(2)9-18(22)21-7-5-13(6-8-21)16-11-20-17-4-3-14(19)10-15(16)17/h3-4,10-13,20H,5-9H2,1-2H3
InChIKeyPNJJVNTXDPDYEV-UHFFFAOYSA-N
XLogP4.57
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087492
[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 113087464
4-(5-chloro-1H-indol-3-yl)-N-cyclohexylpiperidine-1-carboxamide
CID 113087497
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087714
2-(5-fluoro-1H-indol-3-yl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 67623901
4-(5-chloro-1H-indol-3-yl)cyclohexan-1-one
CID 18414110
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 113087417
4-(5-chloro-1H-indol-3-yl)-N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]piperidine-1-carboxamide
CID 10327255
3-(4-chlorophenoxy)-1-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-one
CID 55910561
2-(4-fluorophenyl)-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one (CID 113087458) is 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is PNJJVNTXDPDYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-12(2)9-18(22)21-7-5-13(6-8-21)16-11-20-17-4-3-14(19)10-15(16)17/h3-4,10-13,20H,5-9H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one?
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 318.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 113087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).