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

C28H27N3O6S — CID 22467235

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIInChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33)
InChIKeyMWZFOVILFVOLMJ-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.77
Rot. Bonds7

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

3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide (PubChem CID 22467235) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide
PubChem CID22467235
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIInChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33)
InChIKeyMWZFOVILFVOLMJ-UHFFFAOYSA-N
XLogP3.77
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.77
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-methylindole-6-carboxamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide (CID 22467235) is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-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-methylindole-6-carboxamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide is CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide?
The InChIKey is MWZFOVILFVOLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide?
3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.77, 7 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-methylindole-6-carboxamide is sourced from PubChem (CID 22467235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).