2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid

C30H29N3O8S — CID 70294927

IUPAC2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1)C(=O)O
InChIInChI=1S/C30H29N3O8S/c1-3-18(30(36)37)12-17-4-8-21(9-5-17)42(38,39)32-29(35)27(19-7-11-25-26(14-19)41-16-40-25)23-15-33(2)24-13-20(28(31)34)6-10-22(23)24/h4-11,13-15,18,27H,3,12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,36,37)
InChIKeyRCEKVDWDWMMNNU-UHFFFAOYSA-N
MW591.64 g/mol
LogP3.30
Rot. Bonds10

About 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid

2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid (PubChem CID 70294927) has the molecular formula C30H29N3O8S and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
PubChem CID70294927
Molecular FormulaC30H29N3O8S
Molecular Weight591.64 g/mol
Exact Mass591.17
IUPAC Name2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1)C(=O)O
InChIInChI=1S/C30H29N3O8S/c1-3-18(30(36)37)12-17-4-8-21(9-5-17)42(38,39)32-29(35)27(19-7-11-25-26(14-19)41-16-40-25)23-15-33(2)24-13-20(28(31)34)6-10-22(23)24/h4-11,13-15,18,27H,3,12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,36,37)
InChIKeyRCEKVDWDWMMNNU-UHFFFAOYSA-N
XLogP3.30
TPSA167.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate
CID 22467239
3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
CID 22009946
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate
CID 70160030
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
2-(1,3-benzodioxol-5-yl)-2-(6-ethyl-3-oxo-2-oxa-6-azatricyclo[5.3.1.04,8]undeca-1(11),4,7,9-tetraen-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70191260
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
CID 67807485
CID 67807485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid (CID 70294927) is 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid?
The InChIKey is RCEKVDWDWMMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8S/c1-3-18(30(36)37)12-17-4-8-21(9-5-17)42(38,39)32-29(35)27(19-7-11-25-26(14-19)41-16-40-25)23-15-33(2)24-13-20(28(31)34)6-10-22(23)24/h4-11,13-15,18,27H,3,12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,36,37).
What are the key properties of 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid?
2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid has a molecular weight of 591.64 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 70294927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).