ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C22H18BrClN2O3 — CID 66640793

IUPACethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C22H18BrClN2O3/c1-2-29-22(28)18-12-26(21(27)13-3-6-15(24)7-4-13)10-9-16-17-11-14(23)5-8-19(17)25-20(16)18/h3-8,11-12,25H,2,9-10H2,1H3
InChIKeyDJEQEDYHQPYULF-UHFFFAOYSA-N
MW473.75 g/mol
LogP5.19
Rot. Bonds3

About ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640793) has the molecular formula C22H18BrClN2O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640793
Molecular FormulaC22H18BrClN2O3
Molecular Weight473.75 g/mol
Exact Mass472.02
IUPAC Nameethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C22H18BrClN2O3/c1-2-29-22(28)18-12-26(21(27)13-3-6-15(24)7-4-13)10-9-16-17-11-14(23)5-8-19(17)25-20(16)18/h3-8,11-12,25H,2,9-10H2,1H3
InChIKeyDJEQEDYHQPYULF-UHFFFAOYSA-N
XLogP5.19
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640407
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
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 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640253
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364

Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640793) is ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is DJEQEDYHQPYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O3/c1-2-29-22(28)18-12-26(21(27)13-3-6-15(24)7-4-13)10-9-16-17-11-14(23)5-8-19(17)25-20(16)18/h3-8,11-12,25H,2,9-10H2,1H3.
What are the key properties of ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 473.75 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).