3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one

C16H19N3O — CID 174117279

IUPAC3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one
SMILESC#Cc1ccc(N)c2c1c(CC(N)C(C)=O)c(C)n2C
InChIInChI=1S/C16H19N3O/c1-5-11-6-7-13(17)16-15(11)12(9(2)19(16)4)8-14(18)10(3)20/h1,6-7,14H,8,17-18H2,2-4H3
InChIKeyHTSDVUFGIORZPU-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one

3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one (PubChem CID 174117279) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one
PubChem CID174117279
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one
SMILESC#Cc1ccc(N)c2c1c(CC(N)C(C)=O)c(C)n2C
InChIInChI=1S/C16H19N3O/c1-5-11-6-7-13(17)16-15(11)12(9(2)19(16)4)8-14(18)10(3)20/h1,6-7,14H,8,17-18H2,2-4H3
InChIKeyHTSDVUFGIORZPU-UHFFFAOYSA-N
XLogP1.51
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid
CID 174117212
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
CID 174117223
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
3-amino-4-(1-methylpyrrol-3-yl)butan-2-one
CID 82414178
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one?
The IUPAC name of 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one (CID 174117279) is 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one is C#Cc1ccc(N)c2c1c(CC(N)C(C)=O)c(C)n2C.
What is the InChIKey of 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one?
The InChIKey is HTSDVUFGIORZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-5-11-6-7-13(17)16-15(11)12(9(2)19(16)4)8-14(18)10(3)20/h1,6-7,14H,8,17-18H2,2-4H3.
What are the key properties of 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one?
3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one has a molecular weight of 269.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one is sourced from PubChem (CID 174117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).