1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

C20H17N3O3 — CID 59425535

IUPAC1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H17N3O3/c1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18/h4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyKNRBKWUJLYTLMJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.54
Rot. Bonds3

About 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (PubChem CID 59425535) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
PubChem CID59425535
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C20H17N3O3/c1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18/h4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyKNRBKWUJLYTLMJ-UHFFFAOYSA-N
XLogP3.54
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (CID 59425535) is 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The InChIKey is KNRBKWUJLYTLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18/h4-9H,3,11H2,1-2H3,(H,22,24).
What are the key properties of 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is sourced from PubChem (CID 59425535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).