[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone

C21H29N3O3S — CID 11718353

IUPAC[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc3cc(S(=O)(=O)N4CCCCCC4)ccc3[nH]2)C1
InChIInChI=1S/C21H29N3O3S/c1-16-7-6-10-23(15-16)21(25)20-14-17-13-18(8-9-19(17)22-20)28(26,27)24-11-4-2-3-5-12-24/h8-9,13-14,16,22H,2-7,10-12,15H2,1H3
InChIKeyBETKVVOGMZBRPG-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.60
Rot. Bonds3

About [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone

[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 11718353) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID11718353
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc3cc(S(=O)(=O)N4CCCCCC4)ccc3[nH]2)C1
InChIInChI=1S/C21H29N3O3S/c1-16-7-6-10-23(15-16)21(25)20-14-17-13-18(8-9-19(17)22-20)28(26,27)24-11-4-2-3-5-12-24/h8-9,13-14,16,22H,2-7,10-12,15H2,1H3
InChIKeyBETKVVOGMZBRPG-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
CID 119113659
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 3422172
[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 99969007
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
(5-amino-1H-indol-2-yl)-(3-ethylpiperidin-1-yl)methanone
CID 62057298
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone (CID 11718353) is [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cc3cc(S(=O)(=O)N4CCCCCC4)ccc3[nH]2)C1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is BETKVVOGMZBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-7-6-10-23(15-16)21(25)20-14-17-13-18(8-9-19(17)22-20)28(26,27)24-11-4-2-3-5-12-24/h8-9,13-14,16,22H,2-7,10-12,15H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone?
[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 403.55 g/mol, XLogP of 3.60, 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)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 11718353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).