3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol

C14H14N2O — CID 145142466

IUPAC3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol
SMILESC#Cc1cccc2c(CC(N)C(=C)O)c[nH]c12
InChIInChI=1S/C14H14N2O/c1-3-10-5-4-6-12-11(8-16-14(10)12)7-13(15)9(2)17/h1,4-6,8,13,16-17H,2,7,15H2
InChIKeyATGAUIRLWGKXBT-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.09
Rot. Bonds3

About 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol

3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol (PubChem CID 145142466) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol.

Molecular Properties

Compound Name3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol
PubChem CID145142466
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol
SMILESC#Cc1cccc2c(CC(N)C(=C)O)c[nH]c12
InChIInChI=1S/C14H14N2O/c1-3-10-5-4-6-12-11(8-16-14(10)12)7-13(15)9(2)17/h1,4-6,8,13,16-17H,2,7,15H2
InChIKeyATGAUIRLWGKXBT-UHFFFAOYSA-N
XLogP2.09
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.09
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-bromo-1H-indol-3-yl)but-1-en-2-ol
CID 145142405
3-amino-4-(5-ethynyl-1H-indol-3-yl)but-1-en-2-ol;ethane
CID 145142533
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
1-(1H-indol-3-yl)-3-methylbut-3-en-2-amine
CID 130443458
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346966

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol?
The IUPAC name of 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol (CID 145142466) is 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol.
What is the SMILES notation for 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol?
The canonical SMILES for 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol is C#Cc1cccc2c(CC(N)C(=C)O)c[nH]c12.
What is the InChIKey of 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol?
The InChIKey is ATGAUIRLWGKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-10-5-4-6-12-11(8-16-14(10)12)7-13(15)9(2)17/h1,4-6,8,13,16-17H,2,7,15H2.
What are the key properties of 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol?
3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol has a molecular weight of 226.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7-ethynyl-1H-indol-3-yl)but-1-en-2-ol is sourced from PubChem (CID 145142466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).