1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone

C22H22ClN3O2 — CID 113213106

IUPAC1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone
SMILESCC(=O)n1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O2/c1-16(27)26-15-20(19-8-7-18(23)13-21(19)26)22(28)25-11-9-24(10-12-25)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXJFKHFFJOCMPEP-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.91
Rot. Bonds3

About 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone

1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone (PubChem CID 113213106) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone
PubChem CID113213106
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone
SMILESCC(=O)n1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O2/c1-16(27)26-15-20(19-8-7-18(23)13-21(19)26)22(28)25-11-9-24(10-12-25)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXJFKHFFJOCMPEP-UHFFFAOYSA-N
XLogP3.91
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-chloro-3-(4-phenylpiperazine-1-carbonyl)indol-1-yl]ethanone
CID 113213107
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(4-benzylpiperazin-1-yl)-(5-methoxy-1-methylindol-3-yl)methanone
CID 71701392
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
1-[4-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
(4-benzylpiperazin-1-yl)-[3,5-dichloro-2-(difluoromethoxy)phenyl]methanone
CID 17485080
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
CID 20856540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone (CID 113213106) is 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone is CC(=O)n1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone?
The InChIKey is XJFKHFFJOCMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-16(27)26-15-20(19-8-7-18(23)13-21(19)26)22(28)25-11-9-24(10-12-25)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone?
1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone has a molecular weight of 395.89 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazine-1-carbonyl)-6-chloroindol-1-yl]ethanone is sourced from PubChem (CID 113213106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).