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

C27H23N2O8S- — CID 22009946

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)[O-])ccc12
InChIInChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/p-1
InChIKeyRXNZJEAMURXNLG-UHFFFAOYSA-M
MW535.55 g/mol
LogP2.22
Rot. Bonds7

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

3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate (PubChem CID 22009946) has the molecular formula C27H23N2O8S- and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
PubChem CID22009946
Molecular FormulaC27H23N2O8S-
Molecular Weight535.55 g/mol
Exact Mass535.12
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)[O-])ccc12
InChIInChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/p-1
InChIKeyRXNZJEAMURXNLG-UHFFFAOYSA-M
XLogP2.22
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate (CID 22009946) is 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate is COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)[O-])ccc12.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate?
The InChIKey is RXNZJEAMURXNLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate?
3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate is sourced from PubChem (CID 22009946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).