ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C25H22N2O4 — CID 66640854

IUPACethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2oc3ccccc3c2C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H22N2O4/c1-3-30-25(29)19-14-27(13-12-18-17-9-4-6-10-20(17)26-22(18)19)24(28)23-15(2)16-8-5-7-11-21(16)31-23/h4-11,14,26H,3,12-13H2,1-2H3
InChIKeyFAMDRDBFUCABIF-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.83
Rot. Bonds3

About ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640854) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640854
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2oc3ccccc3c2C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H22N2O4/c1-3-30-25(29)19-14-27(13-12-18-17-9-4-6-10-20(17)26-22(18)19)24(28)23-15(2)16-8-5-7-11-21(16)31-23/h4-11,14,26H,3,12-13H2,1-2H3
InChIKeyFAMDRDBFUCABIF-UHFFFAOYSA-N
XLogP4.83
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476
ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640504
ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 68766164
ethyl 3-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640854) is ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2oc3ccccc3c2C)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is FAMDRDBFUCABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-30-25(29)19-14-27(13-12-18-17-9-4-6-10-20(17)26-22(18)19)24(28)23-15(2)16-8-5-7-11-21(16)31-23/h4-11,14,26H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).