ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate

C26H21N3O4 — CID 118141619

IUPACethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)NC(=O)CN=C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21N3O4/c1-2-32-26(31)29-21-14-7-6-13-20(21)24-25(29)23(27-16-22(30)28-24)17-9-8-12-19(15-17)33-18-10-4-3-5-11-18/h3-15H,2,16H2,1H3,(H,28,30)
InChIKeyJKVXMDHEYHSCFS-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.23
Rot. Bonds4

About ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate

ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate (PubChem CID 118141619) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate
PubChem CID118141619
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Nameethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)NC(=O)CN=C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21N3O4/c1-2-32-26(31)29-21-14-7-6-13-20(21)24-25(29)23(27-16-22(30)28-24)17-9-8-12-19(15-17)33-18-10-4-3-5-11-18/h3-15H,2,16H2,1H3,(H,28,30)
InChIKeyJKVXMDHEYHSCFS-UHFFFAOYSA-N
XLogP5.23
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate?
The IUPAC name of ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate (CID 118141619) is ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate.
What is the SMILES notation for ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate?
The canonical SMILES for ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate is CCOC(=O)n1c2c(c3ccccc31)NC(=O)CN=C2c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate?
The InChIKey is JKVXMDHEYHSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-2-32-26(31)29-21-14-7-6-13-20(21)24-25(29)23(27-16-22(30)28-24)17-9-8-12-19(15-17)33-18-10-4-3-5-11-18/h3-15H,2,16H2,1H3,(H,28,30).
What are the key properties of ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate?
ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-(3-phenoxyphenyl)-1,3-dihydro-[1,4]diazepino[6,5-b]indole-6-carboxylate is sourced from PubChem (CID 118141619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).