ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate

C23H32N4O6S — CID 112707254

IUPACethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=S)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N4O6S/c1-7-32-20(28)19-18(14-10-16(30-5)17(31-6)11-15(14)25-19)26-21(34)27-9-8-13(12-27)24-22(29)33-23(2,3)4/h10-11,13,25H,7-9,12H2,1-6H3,(H,24,29)(H,26,34)
InChIKeyVNWXBRSBLQHMMD-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.66
Rot. Bonds6

About ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate

ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate (PubChem CID 112707254) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate
PubChem CID112707254
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Nameethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=S)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N4O6S/c1-7-32-20(28)19-18(14-10-16(30-5)17(31-6)11-15(14)25-19)26-21(34)27-9-8-13(12-27)24-22(29)33-23(2,3)4/h10-11,13,25H,7-9,12H2,1-6H3,(H,24,29)(H,26,34)
InChIKeyVNWXBRSBLQHMMD-UHFFFAOYSA-N
XLogP3.66
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate (CID 112707254) is ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=S)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate?
The InChIKey is VNWXBRSBLQHMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-7-32-20(28)19-18(14-10-16(30-5)17(31-6)11-15(14)25-19)26-21(34)27-9-8-13(12-27)24-22(29)33-23(2,3)4/h10-11,13,25H,7-9,12H2,1-6H3,(H,24,29)(H,26,34).
What are the key properties of ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate?
ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 112707254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).