5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

C21H29N3O4S — CID 11683177

IUPAC5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O4S/c1-15-18-13-17(29(26,27)24-10-4-2-3-5-11-24)8-9-19(18)23-20(15)21(25)22-14-16-7-6-12-28-16/h8-9,13,16,23H,2-7,10-12,14H2,1H3,(H,22,25)
InChIKeyOUHRFXSAFKXAJZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.95
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 11683177) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
PubChem CID11683177
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H29N3O4S/c1-15-18-13-17(29(26,27)24-10-4-2-3-5-11-24)8-9-19(18)23-20(15)21(25)22-14-16-7-6-12-28-16/h8-9,13,16,23H,2-7,10-12,14H2,1H3,(H,22,25)
InChIKeyOUHRFXSAFKXAJZ-UHFFFAOYSA-N
XLogP2.95
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
6-morpholin-4-ylsulfonyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 4651455
3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 110849538
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
6-chloro-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 113205264
[5-(azepan-1-ylsulfonyl)-3-methyl-1H-indol-2-yl]-piperidin-1-ylmethanone
CID 11574955
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
5-(azepan-1-ylsulfonyl)-1-(benzenesulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]indole-2-carboxamide;5-(azepan-1-ylsulfonyl)-3-methyl-N-[2-(oxan-4-yl)ethyl]-1H-indole-2-carboxamide
CID 158818071
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 26008321
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide (CID 11683177) is 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide is Cc1c(C(=O)NCC2CCCO2)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is OUHRFXSAFKXAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15-18-13-17(29(26,27)24-10-4-2-3-5-11-24)8-9-19(18)23-20(15)21(25)22-14-16-7-6-12-28-16/h8-9,13,16,23H,2-7,10-12,14H2,1H3,(H,22,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide?
5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 11683177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).