propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate

C20H19NO5S — CID 21304522

IUPACpropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12
InChIInChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyNGASAZDMBUACAP-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.65
Rot. Bonds5

About propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate

propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate (PubChem CID 21304522) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
PubChem CID21304522
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namepropan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12
InChIInChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyNGASAZDMBUACAP-UHFFFAOYSA-N
XLogP3.65
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate (CID 21304522) is propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC(C)C)cc12.
What is the InChIKey of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
The InChIKey is NGASAZDMBUACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-13(2)26-20(23)15-9-10-19-17(11-15)18(14(3)22)12-21(19)27(24,25)16-7-5-4-6-8-16/h4-13H,1-3H3.
What are the key properties of propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate?
propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate is sourced from PubChem (CID 21304522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).