2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one

C27H24N2O4 — CID 84571768

IUPAC2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)Cn3ccc4c(OCc5ccccc5)cccc43)cc2N(C)C1=O
InChIInChI=1S/C27H24N2O4/c1-18-27(31)28(2)23-15-20(11-12-26(23)33-18)24(30)16-29-14-13-21-22(29)9-6-10-25(21)32-17-19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3
InChIKeyVTWRYYVIKOVQCZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.85
Rot. Bonds6

About 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one

2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one (PubChem CID 84571768) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one
PubChem CID84571768
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)Cn3ccc4c(OCc5ccccc5)cccc43)cc2N(C)C1=O
InChIInChI=1S/C27H24N2O4/c1-18-27(31)28(2)23-15-20(11-12-26(23)33-18)24(30)16-29-14-13-21-22(29)9-6-10-25(21)32-17-19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3
InChIKeyVTWRYYVIKOVQCZ-UHFFFAOYSA-N
XLogP4.85
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571772
1-(4-bromophenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571777
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
1-ethyl-4-phenylmethoxyindole
CID 24776902
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
N,N-dimethyl-3-(4-phenylmethoxyindol-1-yl)propan-1-amine
CID 84571792
3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
CID 84573126
1-(bromomethyl)-4-phenylmethoxyindole
CID 59096925
N-(2-methoxy-5-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)acetamide
CID 84573070
N-[2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790097
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one (CID 84571768) is 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)Cn3ccc4c(OCc5ccccc5)cccc43)cc2N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one?
The InChIKey is VTWRYYVIKOVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-18-27(31)28(2)23-15-20(11-12-26(23)33-18)24(30)16-29-14-13-21-22(29)9-6-10-25(21)32-17-19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one?
2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 440.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-(4-phenylmethoxyindol-1-yl)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 84571768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).