3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

C25H25N3O4S — CID 4855702

IUPAC3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIInChI=1S/C25H25N3O4S/c1-18-10-12-21(13-11-18)26-24(29)17-27(2)25(30)20-7-5-8-22(16-20)33(31,32)28-15-14-19-6-3-4-9-23(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,29)
InChIKeyCHGKEPQCFCUEEB-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.46
Rot. Bonds6

About 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (PubChem CID 4855702) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
PubChem CID4855702
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIInChI=1S/C25H25N3O4S/c1-18-10-12-21(13-11-18)26-24(29)17-27(2)25(30)20-7-5-8-22(16-20)33(31,32)28-15-14-19-6-3-4-9-23(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,29)
InChIKeyCHGKEPQCFCUEEB-UHFFFAOYSA-N
XLogP3.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (CID 4855702) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The InChIKey is CHGKEPQCFCUEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-18-10-12-21(13-11-18)26-24(29)17-27(2)25(30)20-7-5-8-22(16-20)33(31,32)28-15-14-19-6-3-4-9-23(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,29).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 4855702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).