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

C30H31N3O6S — CID 18738880

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C30H31N3O6S/c1-5-33-16-24(23-12-8-21(14-25(23)33)29(34)31-4)28(20-9-13-26-27(15-20)39-17-38-26)30(35)32-40(36,37)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyXJSUBSFOTRRUES-UHFFFAOYSA-N
MW561.66 g/mol
LogP4.51
Rot. Bonds8

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

3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide (PubChem CID 18738880) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide
PubChem CID18738880
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C30H31N3O6S/c1-5-33-16-24(23-12-8-21(14-25(23)33)29(34)31-4)28(20-9-13-26-27(15-20)39-17-38-26)30(35)32-40(36,37)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyXJSUBSFOTRRUES-UHFFFAOYSA-N
XLogP4.51
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide (CID 18738880) is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide is CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)NC)cc21.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide?
The InChIKey is XJSUBSFOTRRUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-5-33-16-24(23-12-8-21(14-25(23)33)29(34)31-4)28(20-9-13-26-27(15-20)39-17-38-26)30(35)32-40(36,37)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide?
3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethyl-N-methylindole-6-carboxamide is sourced from PubChem (CID 18738880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).