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

C28H26N2O7S — CID 18738881

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C28H26N2O7S/c1-16(2)17-4-8-20(9-5-17)38(34,35)29-27(31)26(18-7-11-24-25(13-18)37-15-36-24)22-14-30(3)23-12-19(28(32)33)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeySLRYYNVJPOWHGW-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.37
Rot. Bonds7

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

3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid (PubChem CID 18738881) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 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-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid
PubChem CID18738881
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C28H26N2O7S/c1-16(2)17-4-8-20(9-5-17)38(34,35)29-27(31)26(18-7-11-24-25(13-18)37-15-36-24)22-14-30(3)23-12-19(28(32)33)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeySLRYYNVJPOWHGW-UHFFFAOYSA-N
XLogP4.37
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.37
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-carboxylic acid?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid (CID 18738881) is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid is CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(=O)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-carboxylic acid?
The InChIKey is SLRYYNVJPOWHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-16(2)17-4-8-20(9-5-17)38(34,35)29-27(31)26(18-7-11-24-25(13-18)37-15-36-24)22-14-30(3)23-12-19(28(32)33)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H,29,31)(H,32,33).
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-carboxylic acid?
3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-methylindole-6-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 4.37, 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-carboxylic acid is sourced from PubChem (CID 18738881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).