dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate

C20H20N2O4 — CID 168648616

IUPACdimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cn(C)c3c2)C=CC=C1
InChIInChI=1S/C20H20N2O4/c1-13-12-21(2)17-11-14(8-9-15(13)17)22-10-6-5-7-16(19(23)25-3)18(22)20(24)26-4/h5-12H,1-4H3
InChIKeyPUFUYRXVDZZFDO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.98
Rot. Bonds3

About dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168648616) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
PubChem CID168648616
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namedimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cn(C)c3c2)C=CC=C1
InChIInChI=1S/C20H20N2O4/c1-13-12-21(2)17-11-14(8-9-15(13)17)22-10-6-5-7-16(19(23)25-3)18(22)20(24)26-4/h5-12H,1-4H3
InChIKeyPUFUYRXVDZZFDO-UHFFFAOYSA-N
XLogP2.98
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate (CID 168648616) is dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)cn(C)c3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is PUFUYRXVDZZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-12-21(2)17-11-14(8-9-15(13)17)22-10-6-5-7-16(19(23)25-3)18(22)20(24)26-4/h5-12H,1-4H3.
What are the key properties of dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).