ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate

C24H28N2O6S — CID 20853323

IUPACethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)c1
InChIInChI=1S/C24H28N2O6S/c1-4-23(28)26-16(3)13-18-15-20(9-10-21(18)26)33(30,31)12-11-22(27)25-19-8-6-7-17(14-19)24(29)32-5-2/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,25,27)
InChIKeyHDUCKGSRUNYHKS-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.35
Rot. Bonds8

About ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate

ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate (PubChem CID 20853323) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate
PubChem CID20853323
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Nameethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)c1
InChIInChI=1S/C24H28N2O6S/c1-4-23(28)26-16(3)13-18-15-20(9-10-21(18)26)33(30,31)12-11-22(27)25-19-8-6-7-17(14-19)24(29)32-5-2/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,25,27)
InChIKeyHDUCKGSRUNYHKS-UHFFFAOYSA-N
XLogP3.35
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 20853326
N-(5-chloro-2-methylphenyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 20853318
N-ethyl-N-(3-methylphenyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 20853340
3-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)propanamide
CID 20917384
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 15995335
3-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[3-(dimethylamino)-4-methylphenyl]propanamide
CID 20917406
ethyl 3-[3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]propanoylamino]benzoate
CID 46361191
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 3244735
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
3-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,4-dimethylphenyl)propanamide
CID 20917376
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(3-ethylphenyl)propanamide
CID 92687871

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate (CID 20853323) is ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)c1.
What is the InChIKey of ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate?
The InChIKey is HDUCKGSRUNYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-4-23(28)26-16(3)13-18-15-20(9-10-21(18)26)33(30,31)12-11-22(27)25-19-8-6-7-17(14-19)24(29)32-5-2/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,25,27).
What are the key properties of ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate?
ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate has a molecular weight of 472.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanoylamino]benzoate is sourced from PubChem (CID 20853323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).