[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone

C21H29N3O3S — CID 11574955

IUPAC[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O3S/c1-16-18-15-17(28(26,27)24-13-7-2-3-8-14-24)9-10-19(18)22-20(16)21(25)23-11-5-4-6-12-23/h9-10,15,22H,2-8,11-14H2,1H3
InChIKeyOMBJKFJKUKSLGH-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.67
Rot. Bonds3

About [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone

[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone (PubChem CID 11574955) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
PubChem CID11574955
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O3S/c1-16-18-15-17(28(26,27)24-13-7-2-3-8-14-24)9-10-19(18)22-20(16)21(25)23-11-5-4-6-12-23/h9-10,15,22H,2-8,11-14H2,1H3
InChIKeyOMBJKFJKUKSLGH-UHFFFAOYSA-N
XLogP3.67
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 11683177
2-(2-methyl-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)ethanamine
CID 4260015
(3,6-dimethyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204953
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
CID 4083981
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone (CID 11574955) is [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone is Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is OMBJKFJKUKSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-18-15-17(28(26,27)24-13-7-2-3-8-14-24)9-10-19(18)22-20(16)21(25)23-11-5-4-6-12-23/h9-10,15,22H,2-8,11-14H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone?
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 403.55 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11574955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).