6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one

C19H15ClN2O3 — CID 84571808

IUPAC6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1ccc2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O3/c1-11(22-7-6-12-8-14(20)3-4-16(12)22)19(24)13-2-5-17-15(9-13)21-18(23)10-25-17/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyVRFIFWIBBRLNPH-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.07
Rot. Bonds3

About 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 84571808) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID84571808
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1ccc2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2O3/c1-11(22-7-6-12-8-14(20)3-4-16(12)22)19(24)13-2-5-17-15(9-13)21-18(23)10-25-17/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyVRFIFWIBBRLNPH-UHFFFAOYSA-N
XLogP4.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42986681
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one (CID 84571808) is 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1ccc2cc(Cl)ccc21.
What is the InChIKey of 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VRFIFWIBBRLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-11(22-7-6-12-8-14(20)3-4-16(12)22)19(24)13-2-5-17-15(9-13)21-18(23)10-25-17/h2-9,11H,10H2,1H3,(H,21,23).
What are the key properties of 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 354.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).