methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate

C30H30N2O7S — CID 18738889

IUPACmethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H30N2O7S/c1-5-32-16-24(23-12-8-21(14-25(23)32)30(34)37-4)28(20-9-13-26-27(15-20)39-17-38-26)29(33)31-40(35,36)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,33)
InChIKeyAXDHCWCWSPYZIW-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.94
Rot. Bonds8

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

methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate (PubChem CID 18738889) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate
PubChem CID18738889
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Namemethyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H30N2O7S/c1-5-32-16-24(23-12-8-21(14-25(23)32)30(34)37-4)28(20-9-13-26-27(15-20)39-17-38-26)29(33)31-40(35,36)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,33)
InChIKeyAXDHCWCWSPYZIW-UHFFFAOYSA-N
XLogP4.94
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate?
The IUPAC name of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate (CID 18738889) is methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate.
What is the SMILES notation for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate?
The canonical SMILES for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate is CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate?
The InChIKey is AXDHCWCWSPYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-5-32-16-24(23-12-8-21(14-25(23)32)30(34)37-4)28(20-9-13-26-27(15-20)39-17-38-26)29(33)31-40(35,36)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,33).
What are the key properties of methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate?
methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate is sourced from PubChem (CID 18738889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).