ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

C24H26N2O3 — CID 66640507

IUPACethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(-c3cccc(OC)c3)ccc21
InChIInChI=1S/C24H26N2O3/c1-5-29-23(27)19-13-25-14-24(2,3)21-18-10-9-16(12-20(18)26-22(19)21)15-7-6-8-17(11-15)28-4/h6-13,25-26H,5,14H2,1-4H3
InChIKeyBUQCNBATADNWOM-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.63
Rot. Bonds4

About ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640507) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640507
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(-c3cccc(OC)c3)ccc21
InChIInChI=1S/C24H26N2O3/c1-5-29-23(27)19-13-25-14-24(2,3)21-18-10-9-16(12-20(18)26-22(19)21)15-7-6-8-17(11-15)28-4/h6-13,25-26H,5,14H2,1-4H3
InChIKeyBUQCNBATADNWOM-UHFFFAOYSA-N
XLogP4.63
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640158
2,7-bis(3-methoxyphenyl)-9H-carbazole
CID 141312734
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
1,1-dimethyl-8-(4-methylpiperazine-1-carbonyl)oxy-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
CID 69178256
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 1,1-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10480538
ethyl 6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490254
ethyl 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 23282732
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116883542
6-methoxy-2-(3-methoxyphenyl)-3-methyl-1H-indole
CID 13408302

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (CID 66640507) is ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(-c3cccc(OC)c3)ccc21.
What is the InChIKey of ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is BUQCNBATADNWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-5-29-23(27)19-13-25-14-24(2,3)21-18-10-9-16(12-20(18)26-22(19)21)15-7-6-8-17(11-15)28-4/h6-13,25-26H,5,14H2,1-4H3.
What are the key properties of ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-methoxyphenyl)-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).