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

C41H36N6O4 — CID 123826726

IUPAC1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C21H19N3O2.C20H17N3O2/c1-4-24-17-9-13(2)5-7-15(17)16(11-22)21(24)14-6-8-19-18(10-14)23(3)20(25)12-26-19;1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h5-10H,4,12H2,1-3H3;4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyNPMDDVNXMGUGLW-UHFFFAOYSA-N
MW676.78 g/mol
LogP7.70
Rot. Bonds4

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

1-ethyl-6-methyl-2-(4-methyl-3-oxo-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 123826726) has the molecular formula C41H36N6O4 and a molecular weight of 676.78 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-(4-methyl-3-oxo-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 CID123826726
Molecular FormulaC41H36N6O4
Molecular Weight676.78 g/mol
Exact Mass676.28
IUPAC Name1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C21H19N3O2.C20H17N3O2/c1-4-24-17-9-13(2)5-7-15(17)16(11-22)21(24)14-6-8-19-18(10-14)23(3)20(25)12-26-19;1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h5-10H,4,12H2,1-3H3;4-9H,3,11H2,1-2H3,(H,22,24)
InChIKeyNPMDDVNXMGUGLW-UHFFFAOYSA-N
XLogP7.70
TPSA125.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (CID 123826726) is 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is CCn1c(-c2ccc3c(c2)N(C)C(=O)CO3)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(C)cc21.
What is the InChIKey of 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The InChIKey is NPMDDVNXMGUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C20H17N3O2/c1-4-24-17-9-13(2)5-7-15(17)16(11-22)21(24)14-6-8-19-18(10-14)23(3)20(25)12-26-19;1-3-23-17-8-12(2)4-6-14(17)15(10-21)20(23)13-5-7-18-16(9-13)22-19(24)11-25-18/h5-10H,4,12H2,1-3H3;4-9H,3,11H2,1-2H3,(H,22,24).
What are the key properties of 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
1-ethyl-6-methyl-2-(4-methyl-3-oxo-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 676.78 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is sourced from PubChem (CID 123826726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).