dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate

C20H20N2O6 — CID 168649537

IUPACdimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)NC(C(=O)OC)C3)C=CC=C1
InChIInChI=1S/C20H20N2O6/c1-26-18(23)14-6-4-5-9-22(17(14)20(25)28-3)13-8-7-12-10-16(19(24)27-2)21-15(12)11-13/h4-9,11,16,21H,10H2,1-3H3
InChIKeyOOYAQYITIRKXEO-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.69
Rot. Bonds4

About dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168649537) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate
PubChem CID168649537
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namedimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)NC(C(=O)OC)C3)C=CC=C1
InChIInChI=1S/C20H20N2O6/c1-26-18(23)14-6-4-5-9-22(17(14)20(25)28-3)13-8-7-12-10-16(19(24)27-2)21-15(12)11-13/h4-9,11,16,21H,10H2,1-3H3
InChIKeyOOYAQYITIRKXEO-UHFFFAOYSA-N
XLogP1.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
CID 168648091
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate
CID 168649990

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate (CID 168649537) is dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)NC(C(=O)OC)C3)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is OOYAQYITIRKXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-18(23)14-6-4-5-9-22(17(14)20(25)28-3)13-8-7-12-10-16(19(24)27-2)21-15(12)11-13/h4-9,11,16,21H,10H2,1-3H3.
What are the key properties of dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).