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

C23H21N3O5 — CID 123940802

IUPACethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21
InChIInChI=1S/C23H21N3O5/c1-3-31-23(28)18-13-24-11-10-17-16-6-4-5-7-19(16)25(21(17)18)22(27)15-9-8-14(2)20(12-15)26(29)30/h4-9,12-13,18H,3,10-11H2,1-2H3
InChIKeyKPVNVFLMCMIFTL-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.82
Rot. Bonds4

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

ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 123940802) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID123940802
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21
InChIInChI=1S/C23H21N3O5/c1-3-31-23(28)18-13-24-11-10-17-16-6-4-5-7-19(16)25(21(17)18)22(27)15-9-8-14(2)20(12-15)26(29)30/h4-9,12-13,18H,3,10-11H2,1-2H3
InChIKeyKPVNVFLMCMIFTL-UHFFFAOYSA-N
XLogP3.82
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 123724997
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
(4-methyl-3-nitrophenyl)-(2-naphthalen-1-yl-4,5-dihydroimidazol-1-yl)methanone
CID 3294087
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
ethane;4-methyl-3-nitrobenzamide
CID 143806264
methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 123940802) is ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc21.
What is the InChIKey of ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is KPVNVFLMCMIFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-31-23(28)18-13-24-11-10-17-16-6-4-5-7-19(16)25(21(17)18)22(27)15-9-8-14(2)20(12-15)26(29)30/h4-9,12-13,18H,3,10-11H2,1-2H3.
What are the key properties of ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 123940802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).