2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone

C17H20N2O — CID 59869159

IUPAC2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=C1\CC2=C(CCCC2)N1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O/c1-12-6-8-13(9-7-12)16(20)11-19-15-5-3-2-4-14(15)10-17(19)18/h6-9,18H,2-5,10-11H2,1H3/b18-17+
InChIKeyAZKGBDJROOAQFH-ISLYRVAYSA-N
MW268.36 g/mol
LogP3.69
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone

2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 59869159) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID59869159
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=C1\CC2=C(CCCC2)N1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O/c1-12-6-8-13(9-7-12)16(20)11-19-15-5-3-2-4-14(15)10-17(19)18/h6-9,18H,2-5,10-11H2,1H3/b18-17+
InChIKeyAZKGBDJROOAQFH-ISLYRVAYSA-N
XLogP3.69
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 4817
Pifithrin
CID 9929138
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 45262362
1-(4-Biphenylyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone hydrobromide
CID 45262374
1-[1,1'-Biphenyl]-4-yl-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone
CID 630212
2-(2-Imino-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 9886207
2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-phenyl-1-ethanone hydrobromide
CID 10132736
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
CID 3787830
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 11625947
2-(2-Imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 11589848
1-(4-Phenylphenyl)-2-(1-pyrrolin-2-ylamino)ethan-1-one
CID 2322489
2(1H)-Imino-3-methyl-1-(4-phenylbenzoylmethyl)pyridine
CID 625026

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone (CID 59869159) is 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone is [H]/N=C1\CC2=C(CCCC2)N1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is AZKGBDJROOAQFH-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12-6-8-13(9-7-12)16(20)11-19-15-5-3-2-4-14(15)10-17(19)18/h6-9,18H,2-5,10-11H2,1H3/b18-17+.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone?
2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 268.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-3H-indol-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 59869159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).