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

C24H26N2O5 — CID 22057850

IUPAC4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2[nH]cc(CCN3C(=O)C(C(C)C)Oc4ccccc4C3C(=O)O)c2c1
InChIInChI=1S/C24H26N2O5/c1-14(2)22-23(27)26(21(24(28)29)17-6-4-5-7-20(17)31-22)11-10-15-13-25-19-9-8-16(30-3)12-18(15)19/h4-9,12-14,21-22,25H,10-11H2,1-3H3,(H,28,29)
InChIKeyUJVYHBZQLLSBRI-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.79
Rot. Bonds6

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

4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057850) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057850
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2[nH]cc(CCN3C(=O)C(C(C)C)Oc4ccccc4C3C(=O)O)c2c1
InChIInChI=1S/C24H26N2O5/c1-14(2)22-23(27)26(21(24(28)29)17-6-4-5-7-20(17)31-22)11-10-15-13-25-19-9-8-16(30-3)12-18(15)19/h4-9,12-14,21-22,25H,10-11H2,1-3H3,(H,28,29)
InChIKeyUJVYHBZQLLSBRI-UHFFFAOYSA-N
XLogP3.79
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-ethoxy-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057876
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 40713736
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 40696996
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 40713766
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 51552220
1-phenylethyl 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78873695
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
(4R)-4-(3-hydroxyphenyl)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51719636
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-2,6-dione
CID 23283702
3-(furan-2-yl)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 42653418

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057850) is 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is COc1ccc2[nH]cc(CCN3C(=O)C(C(C)C)Oc4ccccc4C3C(=O)O)c2c1.
What is the InChIKey of 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is UJVYHBZQLLSBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-14(2)22-23(27)26(21(24(28)29)17-6-4-5-7-20(17)31-22)11-10-15-13-25-19-9-8-16(30-3)12-18(15)19/h4-9,12-14,21-22,25H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).