1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde

C20H18N2O3 — CID 46858673

IUPAC1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
SMILESCc1ccc2c(c1)N(C(=O)Cn1cc(C=O)c3ccccc31)CCO2
InChIInChI=1S/C20H18N2O3/c1-14-6-7-19-18(10-14)22(8-9-25-19)20(24)12-21-11-15(13-23)16-4-2-3-5-17(16)21/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyZPXWSRKDQXIYSG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.19
Rot. Bonds3

About 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde

1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde (PubChem CID 46858673) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
PubChem CID46858673
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
SMILESCc1ccc2c(c1)N(C(=O)Cn1cc(C=O)c3ccccc31)CCO2
InChIInChI=1S/C20H18N2O3/c1-14-6-7-19-18(10-14)22(8-9-25-19)20(24)12-21-11-15(13-23)16-4-2-3-5-17(16)21/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyZPXWSRKDQXIYSG-UHFFFAOYSA-N
XLogP3.19
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde (CID 46858673) is 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde is Cc1ccc2c(c1)N(C(=O)Cn1cc(C=O)c3ccccc31)CCO2.
What is the InChIKey of 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde?
The InChIKey is ZPXWSRKDQXIYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-6-7-19-18(10-14)22(8-9-25-19)20(24)12-21-11-15(13-23)16-4-2-3-5-17(16)21/h2-7,10-11,13H,8-9,12H2,1H3.
What are the key properties of 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde?
1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde has a molecular weight of 334.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde is sourced from PubChem (CID 46858673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).