dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate

C24H20N2O4 — CID 168649817

IUPACdimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc4ccccc4[nH]3)cc2)C=CC=C1
InChIInChI=1S/C24H20N2O4/c1-29-23(27)19-8-5-6-14-26(22(19)24(28)30-2)18-12-10-16(11-13-18)21-15-17-7-3-4-9-20(17)25-21/h3-15,25H,1-2H3
InChIKeyBEHDOXAGFMSULB-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.32
Rot. Bonds4

About dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649817) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649817
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Namedimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc4ccccc4[nH]3)cc2)C=CC=C1
InChIInChI=1S/C24H20N2O4/c1-29-23(27)19-8-5-6-14-26(22(19)24(28)30-2)18-12-10-16(11-13-18)21-15-17-7-3-4-9-20(17)25-21/h3-15,25H,1-2H3
InChIKeyBEHDOXAGFMSULB-UHFFFAOYSA-N
XLogP4.32
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
CID 168649506
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168646898
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168649280
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168649817) is dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc4ccccc4[nH]3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is BEHDOXAGFMSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-29-23(27)19-8-5-6-14-26(22(19)24(28)30-2)18-12-10-16(11-13-18)21-15-17-7-3-4-9-20(17)25-21/h3-15,25H,1-2H3.
What are the key properties of dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).