1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one

C13H15IN2O — CID 162765683

IUPAC1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1cn(C)c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O/c1-8(15-2)13(17)11-7-16(3)12-5-4-9(14)6-10(11)12/h4-8,15H,1-3H3
InChIKeyPTPOFYZGIGWGAB-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.57
Rot. Bonds3

About 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one

1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one (PubChem CID 162765683) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one
PubChem CID162765683
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1cn(C)c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O/c1-8(15-2)13(17)11-7-16(3)12-5-4-9(14)6-10(11)12/h4-8,15H,1-3H3
InChIKeyPTPOFYZGIGWGAB-UHFFFAOYSA-N
XLogP2.57
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dimethylindol-3-yl)-2-(methylamino)propan-1-one
CID 168925957
2-(ethylamino)-1-(5-fluoro-1-methylindol-3-yl)propan-1-one
CID 162765604
1-(5-ethyl-1-methylindol-3-yl)-2-methylpropan-1-one
CID 82278783
2-(methylamino)-1-(1-methylindol-3-yl)butan-1-one
CID 82288926
N,1,5-trimethylindole-3-carboxamide
CID 25149961
1-(1,5-dimethylindol-3-yl)-2-(ethylamino)butan-1-one
CID 162765617
1-(5-chloro-1-methylindol-3-yl)-2-(ethylamino)butan-1-one
CID 162765541
1,5-dimethylindole-3-carboxamide
CID 119084556
1-(5-hydroxy-1-methylindol-3-yl)ethanone
CID 23552929
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
1-(1,6-dimethylindol-3-yl)-2,2-difluoroethanone
CID 103513702
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one?
The IUPAC name of 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one (CID 162765683) is 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one?
The canonical SMILES for 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one is CNC(C)C(=O)c1cn(C)c2ccc(I)cc12.
What is the InChIKey of 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one?
The InChIKey is PTPOFYZGIGWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-8(15-2)13(17)11-7-16(3)12-5-4-9(14)6-10(11)12/h4-8,15H,1-3H3.
What are the key properties of 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one?
1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one has a molecular weight of 342.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-1-methylindol-3-yl)-2-(methylamino)propan-1-one is sourced from PubChem (CID 162765683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).