[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone

C22H26N2O4S — CID 26290539

IUPAC[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O4S/c1-28-20-11-10-18(22(25)24-15-12-17-8-4-5-9-19(17)24)16-21(20)29(26,27)23-13-6-2-3-7-14-23/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3
InChIKeyMGVAZNBDNKXFSN-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.46
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone

[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 26290539) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID26290539
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O4S/c1-28-20-11-10-18(22(25)24-15-12-17-8-4-5-9-19(17)24)16-21(20)29(26,27)23-13-6-2-3-7-14-23/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3
InChIKeyMGVAZNBDNKXFSN-UHFFFAOYSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroindol-1-yl-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 26681076
2,3-dihydro-1,4-benzoxazin-4-yl-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 32611725
(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 112833918
N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38749018
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
N-benzyl-5-(2,3-dihydroindole-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 26290496
[3-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1202064
2,3-dihydroindol-1-yl-[5-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyrazolidin-3-yl]methanone
CID 75543326
2,3-dihydroindol-1-yl-(2-piperidin-1-ylsulfonylphenyl)methanone
CID 31289185
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone (CID 26290539) is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone is COc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is MGVAZNBDNKXFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-20-11-10-18(22(25)24-15-12-17-8-4-5-9-19(17)24)16-21(20)29(26,27)23-13-6-2-3-7-14-23/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone?
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 26290539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).