ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C25H26N2O4 — CID 11750447

IUPACethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H26N2O4/c1-5-31-24(29)19-14-27(23(28)16-10-12-17(30-4)13-11-16)15-25(2,3)21-18-8-6-7-9-20(18)26-22(19)21/h6-14,26H,5,15H2,1-4H3
InChIKeyLGDZCIUWYQBABV-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.51
Rot. Bonds4

About ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 11750447) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID11750447
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H26N2O4/c1-5-31-24(29)19-14-27(23(28)16-10-12-17(30-4)13-11-16)15-25(2,3)21-18-8-6-7-9-20(18)26-22(19)21/h6-14,26H,5,15H2,1-4H3
InChIKeyLGDZCIUWYQBABV-UHFFFAOYSA-N
XLogP4.51
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25223265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 11750447) is ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is LGDZCIUWYQBABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-5-31-24(29)19-14-27(23(28)16-10-12-17(30-4)13-11-16)15-25(2,3)21-18-8-6-7-9-20(18)26-22(19)21/h6-14,26H,5,15H2,1-4H3.
What are the key properties of ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 11750447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).