[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C25H31N3O4S — CID 54583859

IUPAC[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCN(C)CC3)c3ccccc32)c(C)c1C
InChIInChI=1S/C25H31N3O4S/c1-17-18(2)23(12-11-22(17)32-5)33(30,31)28-19(3)24(20-9-6-7-10-21(20)28)25(29)27-14-8-13-26(4)15-16-27/h6-7,9-12H,8,13-16H2,1-5H3
InChIKeyJOJSTNFYLOFXMJ-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.59
Rot. Bonds4

About [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 54583859) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID54583859
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCN(C)CC3)c3ccccc32)c(C)c1C
InChIInChI=1S/C25H31N3O4S/c1-17-18(2)23(12-11-22(17)32-5)33(30,31)28-19(3)24(20-9-6-7-10-21(20)28)25(29)27-14-8-13-26(4)15-16-27/h6-7,9-12H,8,13-16H2,1-5H3
InChIKeyJOJSTNFYLOFXMJ-UHFFFAOYSA-N
XLogP3.59
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 54583859) is [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCN(C)CC3)c3ccccc32)c(C)c1C.
What is the InChIKey of [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JOJSTNFYLOFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-17-18(2)23(12-11-22(17)32-5)33(30,31)28-19(3)24(20-9-6-7-10-21(20)28)25(29)27-14-8-13-26(4)15-16-27/h6-7,9-12H,8,13-16H2,1-5H3.
What are the key properties of [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 469.61 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methylindol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 54583859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).