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

C24H24N2O4 — CID 66640253

IUPACethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(C)=O)CCc2c1[nH]c1ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C24H24N2O4/c1-4-30-24(28)21-14-26(15(2)27)12-11-19-20-13-17(7-10-22(20)25-23(19)21)16-5-8-18(29-3)9-6-16/h5-10,13-14,25H,4,11-12H2,1-3H3
InChIKeyPLQLORLKAOGTCY-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.15
Rot. Bonds4

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

ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640253) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640253
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(C)=O)CCc2c1[nH]c1ccc(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C24H24N2O4/c1-4-30-24(28)21-14-26(15(2)27)12-11-19-20-13-17(7-10-22(20)25-23(19)21)16-5-8-18(29-3)9-6-16/h5-10,13-14,25H,4,11-12H2,1-3H3
InChIKeyPLQLORLKAOGTCY-UHFFFAOYSA-N
XLogP4.15
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640253) is ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(C)=O)CCc2c1[nH]c1ccc(-c3ccc(OC)cc3)cc21.
What is the InChIKey of ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is PLQLORLKAOGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-4-30-24(28)21-14-26(15(2)27)12-11-19-20-13-17(7-10-22(20)25-23(19)21)16-5-8-18(29-3)9-6-16/h5-10,13-14,25H,4,11-12H2,1-3H3.
What are the key properties of ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).