methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate

C30H32N4O6S — CID 160537802

IUPACmethyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)N2CC3(CCN(C(C)=O)C3)c3cc(S(=O)(=O)N(C)Cc4ccccc4)ccc32)nc1
InChIInChI=1S/C30H32N4O6S/c1-21(35)33-14-13-30(19-33)20-34(28(36)15-24-10-9-23(17-31-24)29(37)40-3)27-12-11-25(16-26(27)30)41(38,39)32(2)18-22-7-5-4-6-8-22/h4-12,16-17H,13-15,18-20H2,1-3H3
InChIKeyQWJRDWXTTFRCDM-UHFFFAOYSA-N
MW576.68 g/mol
LogP2.77
Rot. Bonds7

About methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate

methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 160537802) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate
PubChem CID160537802
Molecular FormulaC30H32N4O6S
Molecular Weight576.68 g/mol
Exact Mass576.20
IUPAC Namemethyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)N2CC3(CCN(C(C)=O)C3)c3cc(S(=O)(=O)N(C)Cc4ccccc4)ccc32)nc1
InChIInChI=1S/C30H32N4O6S/c1-21(35)33-14-13-30(19-33)20-34(28(36)15-24-10-9-23(17-31-24)29(37)40-3)27-12-11-25(16-26(27)30)41(38,39)32(2)18-22-7-5-4-6-8-22/h4-12,16-17H,13-15,18-20H2,1-3H3
InChIKeyQWJRDWXTTFRCDM-UHFFFAOYSA-N
XLogP2.77
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
3-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 159388651
1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 158021116
1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 159270722
N-benzyl-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37476685
4-[5-[benzyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 6619736
methyl 3-[methyl-[(2-morpholin-4-ylphenyl)methyl]sulfamoyl]benzoate
CID 31767085
methyl 1-[3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoyl]-2,3-dihydroindole-5-carboxylate
CID 55514916
methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 90449266
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151956640
methyl 4-[(2-methoxyphenyl)methyl-methylsulfamoyl]benzoate
CID 26528290
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-benzyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 53025606

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 160537802) is methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)N2CC3(CCN(C(C)=O)C3)c3cc(S(=O)(=O)N(C)Cc4ccccc4)ccc32)nc1.
What is the InChIKey of methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
The InChIKey is QWJRDWXTTFRCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-21(35)33-14-13-30(19-33)20-34(28(36)15-24-10-9-23(17-31-24)29(37)40-3)27-12-11-25(16-26(27)30)41(38,39)32(2)18-22-7-5-4-6-8-22/h4-12,16-17H,13-15,18-20H2,1-3H3.
What are the key properties of methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate?
methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[1'-acetyl-5-[benzyl(methyl)sulfamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 160537802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).