[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

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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).