methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate

C19H18N2O6 — CID 75510440

IUPACmethyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H18N2O6/c1-25-19(22)13-2-3-15-12(8-13)4-5-20(15)11-14-9-17-18(27-7-6-26-17)10-16(14)21(23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyHWNSIXYMVGZSAE-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.72
Rot. Bonds4

About methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 75510440) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate
PubChem CID75510440
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2Cc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C19H18N2O6/c1-25-19(22)13-2-3-15-12(8-13)4-5-20(15)11-14-9-17-18(27-7-6-26-17)10-16(14)21(23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyHWNSIXYMVGZSAE-UHFFFAOYSA-N
XLogP2.72
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55579499
methyl 4-[(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]benzoate
CID 26568720
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-[(2-methylquinolin-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 71844832
methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 136574028
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate (CID 75510440) is methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2Cc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is HWNSIXYMVGZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-25-19(22)13-2-3-15-12(8-13)4-5-20(15)11-14-9-17-18(27-7-6-26-17)10-16(14)21(23)24/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 75510440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).