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

C29H24N2O4 — CID 66640269

IUPACethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C29H24N2O4/c1-2-35-29(34)24-18-31(17-16-23-22-10-6-7-11-25(22)30-26(23)24)28(33)21-14-12-20(13-15-21)27(32)19-8-4-3-5-9-19/h3-15,18,30H,2,16-17H2,1H3
InChIKeyHPDNUJZISHKSKR-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.00
Rot. Bonds5

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

ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640269) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640269
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Nameethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C29H24N2O4/c1-2-35-29(34)24-18-31(17-16-23-22-10-6-7-11-25(22)30-26(23)24)28(33)21-14-12-20(13-15-21)27(32)19-8-4-3-5-9-19/h3-15,18,30H,2,16-17H2,1H3
InChIKeyHPDNUJZISHKSKR-UHFFFAOYSA-N
XLogP5.00
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640504
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-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-(4-fluorobenzoyl)-10-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640930

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640269) is ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is HPDNUJZISHKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-2-35-29(34)24-18-31(17-16-23-22-10-6-7-11-25(22)30-26(23)24)28(33)21-14-12-20(13-15-21)27(32)19-8-4-3-5-9-19/h3-15,18,30H,2,16-17H2,1H3.
What are the key properties of ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).