3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide

C26H23N3O6S — CID 10029171

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIInChI=1S/C26H23N3O6S/c1-15-3-7-18(8-4-15)36(32,33)28-26(31)24(16-6-10-22-23(12-16)35-14-34-22)20-13-29(2)21-11-17(25(27)30)5-9-19(20)21/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyPUMKVXYNDYQHJI-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.95
Rot. Bonds6

About 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide

3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide (PubChem CID 10029171) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide
PubChem CID10029171
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIInChI=1S/C26H23N3O6S/c1-15-3-7-18(8-4-15)36(32,33)28-26(31)24(16-6-10-22-23(12-16)35-14-34-22)20-13-29(2)21-11-17(25(27)30)5-9-19(20)21/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyPUMKVXYNDYQHJI-UHFFFAOYSA-N
XLogP2.95
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.95
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-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide (CID 10029171) is 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide is Cc1ccc(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-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide?
The InChIKey is PUMKVXYNDYQHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-15-3-7-18(8-4-15)36(32,33)28-26(31)24(16-6-10-22-23(12-16)35-14-34-22)20-13-29(2)21-11-17(25(27)30)5-9-19(20)21/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide?
3-[1-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 2.95, 6 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-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxamide is sourced from PubChem (CID 10029171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).