methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate

C29H28N2O7S — CID 18738890

IUPACmethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIInChI=1S/C29H28N2O7S/c1-17(2)18-5-9-21(10-6-18)39(34,35)30-28(32)27(19-8-12-25-26(14-19)38-16-37-25)23-15-31(3)24-13-20(29(33)36-4)7-11-22(23)24/h5-15,17,27H,16H2,1-4H3,(H,30,32)
InChIKeyJFZCDDNWAVSNEV-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.45
Rot. Bonds7

About methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate

methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate (PubChem CID 18738890) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate
PubChem CID18738890
Molecular FormulaC29H28N2O7S
Molecular Weight548.62 g/mol
Exact Mass548.16
IUPAC Namemethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIInChI=1S/C29H28N2O7S/c1-17(2)18-5-9-21(10-6-18)39(34,35)30-28(32)27(19-8-12-25-26(14-19)38-16-37-25)23-15-31(3)24-13-20(29(33)36-4)7-11-22(23)24/h5-15,17,27H,16H2,1-4H3,(H,30,32)
InChIKeyJFZCDDNWAVSNEV-UHFFFAOYSA-N
XLogP4.45
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate?
The IUPAC name of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate (CID 18738890) is methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)cn(C)c2c1.
What is the InChIKey of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate?
The InChIKey is JFZCDDNWAVSNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-17(2)18-5-9-21(10-6-18)39(34,35)30-28(32)27(19-8-12-25-26(14-19)38-16-37-25)23-15-31(3)24-13-20(29(33)36-4)7-11-22(23)24/h5-15,17,27H,16H2,1-4H3,(H,30,32).
What are the key properties of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate?
methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylate is sourced from PubChem (CID 18738890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).