ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate

C24H29N3O6S — CID 3237532

IUPACethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1
InChIInChI=1S/C24H29N3O6S/c1-5-33-24(30)18-7-6-8-19(13-18)25-23(29)22(15(2)3)26-34(31,32)20-9-10-21-17(14-20)11-12-27(21)16(4)28/h6-10,13-15,22,26H,5,11-12H2,1-4H3,(H,25,29)
InChIKeyGQJZEXJBEZGWSQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.71
Rot. Bonds8

About ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate

ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate (PubChem CID 3237532) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate
PubChem CID3237532
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nameethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1
InChIInChI=1S/C24H29N3O6S/c1-5-33-24(30)18-7-6-8-19(13-18)25-23(29)22(15(2)3)26-34(31,32)20-9-10-21-17(14-20)11-12-27(21)16(4)28/h6-10,13-15,22,26H,5,11-12H2,1-4H3,(H,25,29)
InChIKeyGQJZEXJBEZGWSQ-UHFFFAOYSA-N
XLogP2.71
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate (CID 3237532) is ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1.
What is the InChIKey of ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate?
The InChIKey is GQJZEXJBEZGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-5-33-24(30)18-7-6-8-19(13-18)25-23(29)22(15(2)3)26-34(31,32)20-9-10-21-17(14-20)11-12-27(21)16(4)28/h6-10,13-15,22,26H,5,11-12H2,1-4H3,(H,25,29).
What are the key properties of ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate?
ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 3237532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).