9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

C25H28N2O5 — CID 22057876

IUPAC9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCOc1cccc2c1OC(C(C)C)C(=O)N(CCc1c[nH]c3ccccc13)C2C(=O)O
InChIInChI=1S/C25H28N2O5/c1-4-31-20-11-7-9-18-21(25(29)30)27(24(28)22(15(2)3)32-23(18)20)13-12-16-14-26-19-10-6-5-8-17(16)19/h5-11,14-15,21-22,26H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyGOPSKONGTIGFEU-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.18
Rot. Bonds7

About 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057876) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057876
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCOc1cccc2c1OC(C(C)C)C(=O)N(CCc1c[nH]c3ccccc13)C2C(=O)O
InChIInChI=1S/C25H28N2O5/c1-4-31-20-11-7-9-18-21(25(29)30)27(24(28)22(15(2)3)32-23(18)20)13-12-16-14-26-19-10-6-5-8-17(16)19/h5-11,14-15,21-22,26H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyGOPSKONGTIGFEU-UHFFFAOYSA-N
XLogP4.18
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057850
N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69488576
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884
(2S)-N-(2-ethoxyphenyl)-2-[2-(1H-indol-3-yl)ethylamino]-2-phenylacetamide
CID 7928745
(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057876) is 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is CCOc1cccc2c1OC(C(C)C)C(=O)N(CCc1c[nH]c3ccccc13)C2C(=O)O.
What is the InChIKey of 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is GOPSKONGTIGFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-31-20-11-7-9-18-21(25(29)30)27(24(28)22(15(2)3)32-23(18)20)13-12-16-14-26-19-10-6-5-8-17(16)19/h5-11,14-15,21-22,26H,4,12-13H2,1-3H3,(H,29,30).
What are the key properties of 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).