methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate

C19H16N2O6 — CID 662670

IUPACmethyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c1-24-11-4-5-12-13(8-11)20-17(19(23)25-2)16(12)21-18(22)10-3-6-14-15(7-10)27-9-26-14/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVRTZCBRSBUCIKR-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate

methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate (PubChem CID 662670) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
PubChem CID662670
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c1-24-11-4-5-12-13(8-11)20-17(19(23)25-2)16(12)21-18(22)10-3-6-14-15(7-10)27-9-26-14/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVRTZCBRSBUCIKR-UHFFFAOYSA-N
XLogP2.94
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
methyl 3-[(3-methoxybenzoyl)amino]-5-methyl-1H-indole-2-carboxylate
CID 946980
methyl 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17417939
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959645

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate (CID 662670) is methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is VRTZCBRSBUCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-24-11-4-5-12-13(8-11)20-17(19(23)25-2)16(12)21-18(22)10-3-6-14-15(7-10)27-9-26-14/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate?
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 662670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).