3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane

C16H20N2O — CID 145142533

IUPAC3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane
SMILESC#Cc1ccc2[nH]cc(CC(N)C(=C)O)c2c1.CC
InChIInChI=1S/C14H14N2O.C2H6/c1-3-10-4-5-14-12(6-10)11(8-16-14)7-13(15)9(2)17;1-2/h1,4-6,8,13,16-17H,2,7,15H2;1-2H3
InChIKeyXFPQCNJACNEGQM-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.12
Rot. Bonds3

About 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane

3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane (PubChem CID 145142533) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane.

Molecular Properties

Compound Name3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane
PubChem CID145142533
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane
SMILESC#Cc1ccc2[nH]cc(CC(N)C(=C)O)c2c1.CC
InChIInChI=1S/C14H14N2O.C2H6/c1-3-10-4-5-14-12(6-10)11(8-16-14)7-13(15)9(2)17;1-2/h1,4-6,8,13,16-17H,2,7,15H2;1-2H3
InChIKeyXFPQCNJACNEGQM-UHFFFAOYSA-N
XLogP3.12
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol
CID 145142466
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
1-(1H-indol-3-yl)-3-methylbut-3-en-2-amine
CID 130443458
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
CID 145142405
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The IUPAC name of 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane (CID 145142533) is 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane.
What is the SMILES notation for 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The canonical SMILES for 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane is C#Cc1ccc2[nH]cc(CC(N)C(=C)O)c2c1.CC.
What is the InChIKey of 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The InChIKey is XFPQCNJACNEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C2H6/c1-3-10-4-5-14-12(6-10)11(8-16-14)7-13(15)9(2)17;1-2/h1,4-6,8,13,16-17H,2,7,15H2;1-2H3.
What are the key properties of 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane?
3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane has a molecular weight of 256.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane is sourced from PubChem (CID 145142533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).