3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate

C23H22N2O4 — CID 90738927

IUPAC3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)Oc2ccccc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H22N2O4/c1-15(2)28-22(26)19-14-25(23(27)29-16-8-4-3-5-9-16)13-12-18-17-10-6-7-11-20(17)24-21(18)19/h3-11,14-15,24H,12-13H2,1-2H3
InChIKeyPDINOKPGTDJTSV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.52
Rot. Bonds3

About 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate

3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate (PubChem CID 90738927) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
PubChem CID90738927
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)Oc2ccccc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C23H22N2O4/c1-15(2)28-22(26)19-14-25(23(27)29-16-8-4-3-5-9-16)13-12-18-17-10-6-7-11-20(17)24-21(18)19/h3-11,14-15,24H,12-13H2,1-2H3
InChIKeyPDINOKPGTDJTSV-UHFFFAOYSA-N
XLogP4.52
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640283
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640448
3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
CID 89164813
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate
CID 143489529
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433

Frequently Asked Questions

What is the IUPAC name of 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate?
The IUPAC name of 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate (CID 90738927) is 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate?
The canonical SMILES for 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate is CC(C)OC(=O)C1=CN(C(=O)Oc2ccccc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate?
The InChIKey is PDINOKPGTDJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15(2)28-22(26)19-14-25(23(27)29-16-8-4-3-5-9-16)13-12-18-17-10-6-7-11-20(17)24-21(18)19/h3-11,14-15,24H,12-13H2,1-2H3.
What are the key properties of 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate?
3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate is sourced from PubChem (CID 90738927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).