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

C20H17N3O2 — CID 58039023

IUPAC1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C20H17N3O2/c1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyZKASIPAHUDTPLY-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.84
Rot. Bonds2

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

1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (PubChem CID 58039023) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
PubChem CID58039023
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C20H17N3O2/c1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyZKASIPAHUDTPLY-UHFFFAOYSA-N
XLogP3.84
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (CID 58039023) is 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21.
What is the InChIKey of 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The InChIKey is ZKASIPAHUDTPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h4-9H,3,11H2,1-2H3,(H,22,24).
What are the key properties of 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is sourced from PubChem (CID 58039023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).