1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one

C24H27ClN2O — CID 18330255

IUPAC1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccc(Cl)cc12)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C24H27ClN2O/c25-21-11-12-23-22(15-21)20(16-26-23)9-4-10-24(28)27-13-5-8-19(17-27)14-18-6-2-1-3-7-18/h1-3,6-7,11-12,15-16,19,26H,4-5,8-10,13-14,17H2
InChIKeyWVWKARDJFKCPTP-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.63
Rot. Bonds6

About 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one

1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one (PubChem CID 18330255) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
PubChem CID18330255
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccc(Cl)cc12)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C24H27ClN2O/c25-21-11-12-23-22(15-21)20(16-26-23)9-4-10-24(28)27-13-5-8-19(17-27)14-18-6-2-1-3-7-18/h1-3,6-7,11-12,15-16,19,26H,4-5,8-10,13-14,17H2
InChIKeyWVWKARDJFKCPTP-UHFFFAOYSA-N
XLogP5.63
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one with MolForge

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Related Compounds

3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111508554
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
CID 70065387
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylpyrrolidine-1-carboxamide
CID 66831985
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one (CID 18330255) is 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccc(Cl)cc12)N1CCCC(Cc2ccccc2)C1.
What is the InChIKey of 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one?
The InChIKey is WVWKARDJFKCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c25-21-11-12-23-22(15-21)20(16-26-23)9-4-10-24(28)27-13-5-8-19(17-27)14-18-6-2-1-3-7-18/h1-3,6-7,11-12,15-16,19,26H,4-5,8-10,13-14,17H2.
What are the key properties of 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one?
1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one has a molecular weight of 394.95 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18330255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).