ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate

C21H20N2O7 — CID 663337

IUPACethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O7/c1-4-28-21(25)19-18(12-8-15(26-2)16(27-3)9-13(12)22-19)23-20(24)11-5-6-14-17(7-11)30-10-29-14/h5-9,22H,4,10H2,1-3H3,(H,23,24)
InChIKeyGHXRECHPGWATQJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.34
Rot. Bonds6

About ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 663337) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
PubChem CID663337
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O7/c1-4-28-21(25)19-18(12-8-15(26-2)16(27-3)9-13(12)22-19)23-20(24)11-5-6-14-17(7-11)30-10-29-14/h5-9,22H,4,10H2,1-3H3,(H,23,24)
InChIKeyGHXRECHPGWATQJ-UHFFFAOYSA-N
XLogP3.34
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
CID 20885070
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
CID 661694
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 2009886
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385645
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 3948164
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate (CID 663337) is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is GHXRECHPGWATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-4-28-21(25)19-18(12-8-15(26-2)16(27-3)9-13(12)22-19)23-20(24)11-5-6-14-17(7-11)30-10-29-14/h5-9,22H,4,10H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate?
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).