(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone

C28H27ClN2OS — CID 22513721

IUPAC(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
SMILESCc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C28H27ClN2OS/c1-19-7-12-24-25(17-19)30-26(27(24)33-23-10-8-22(29)9-11-23)28(32)31-15-13-21(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,21,30H,13-16,18H2,1H3
InChIKeyNCIQITXHKHIGII-UHFFFAOYSA-N
MW475.06 g/mol
LogP7.38
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone

(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone (PubChem CID 22513721) has the molecular formula C28H27ClN2OS and a molecular weight of 475.06 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
PubChem CID22513721
Molecular FormulaC28H27ClN2OS
Molecular Weight475.06 g/mol
Exact Mass474.15
IUPAC Name(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
SMILESCc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C28H27ClN2OS/c1-19-7-12-24-25(17-19)30-26(27(24)33-23-10-8-22(29)9-11-23)28(32)31-15-13-21(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,21,30H,13-16,18H2,1H3
InChIKeyNCIQITXHKHIGII-UHFFFAOYSA-N
XLogP7.38
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
2-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]acetamide
CID 90480445
(5-chloro-3-phenylsulfanyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 86224609
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(3-amino-2-methylphenyl)-(4-benzylpiperidin-1-yl)methanone
CID 28723214
2-(6-methyl-3-phenylsulfanyl-1H-indol-2-yl)acetamide
CID 90480442
(4-benzylpiperidin-1-yl)-(6-chloro-2-phenylquinolin-4-yl)methanone
CID 17250380
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 110855772

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone (CID 22513721) is (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone is Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone?
The InChIKey is NCIQITXHKHIGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2OS/c1-19-7-12-24-25(17-19)30-26(27(24)33-23-10-8-22(29)9-11-23)28(32)31-15-13-21(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,21,30H,13-16,18H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone has a molecular weight of 475.06 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone is sourced from PubChem (CID 22513721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).