2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide

C13H13N3O — CID 88799514

IUPAC2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
SMILESC#CC(N)(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C13H13N3O/c1-2-13(15,12(14)17)7-9-8-16-11-6-4-3-5-10(9)11/h1,3-6,8,16H,7,15H2,(H2,14,17)
InChIKeyXXABYMFTQFCIPU-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.53
Rot. Bonds3

About 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide

2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide (PubChem CID 88799514) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide.

Molecular Properties

Compound Name2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
PubChem CID88799514
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
SMILESC#CC(N)(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C13H13N3O/c1-2-13(15,12(14)17)7-9-8-16-11-6-4-3-5-10(9)11/h1,3-6,8,16H,7,15H2,(H2,14,17)
InChIKeyXXABYMFTQFCIPU-UHFFFAOYSA-N
XLogP0.53
TPSA84.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
4-(1H-indol-3-yl)butanamide
CID 588715
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate
CID 87622971

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide?
The IUPAC name of 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide (CID 88799514) is 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide.
What is the SMILES notation for 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide?
The canonical SMILES for 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide is C#CC(N)(Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide?
The InChIKey is XXABYMFTQFCIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-13(15,12(14)17)7-9-8-16-11-6-4-3-5-10(9)11/h1,3-6,8,16H,7,15H2,(H2,14,17).
What are the key properties of 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide?
2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide has a molecular weight of 227.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide is sourced from PubChem (CID 88799514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).