3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

C17H16N2O — CID 116837230

IUPAC3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCn1cc(C2COc3ccccc3N2)c2ccccc21
InChIInChI=1S/C17H16N2O/c1-19-10-13(12-6-2-4-8-16(12)19)15-11-20-17-9-5-3-7-14(17)18-15/h2-10,15,18H,11H2,1H3
InChIKeyMOIYACLDZILNQV-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.72
Rot. Bonds1

About 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837230) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837230
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCn1cc(C2COc3ccccc3N2)c2ccccc21
InChIInChI=1S/C17H16N2O/c1-19-10-13(12-6-2-4-8-16(12)19)15-11-20-17-9-5-3-7-14(17)18-15/h2-10,15,18H,11H2,1H3
InChIKeyMOIYACLDZILNQV-UHFFFAOYSA-N
XLogP3.72
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837233
1-ethyl-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116981002
1-(2-hydroxyethyl)-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116979364
3-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837257
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
3-propyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20571251
3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole
CID 102483395
furan-2-yl-[4-(1-methylindol-3-yl)piperidin-1-yl]methanone
CID 113087188
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
3-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 84652608
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116837230) is 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is Cn1cc(C2COc3ccccc3N2)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is MOIYACLDZILNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-19-10-13(12-6-2-4-8-16(12)19)15-11-20-17-9-5-3-7-14(17)18-15/h2-10,15,18H,11H2,1H3.
What are the key properties of 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 264.33 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).