2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid

C12H11N3O2 — CID 84816490

IUPAC2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11N3O2/c13-5-11(15-7-12(16)17)9-6-14-10-4-2-1-3-8(9)10/h1-4,6,11,14-15H,7H2,(H,16,17)
InChIKeyWEPAJUHYUWRVMA-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.41
Rot. Bonds4

About 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid

2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid (PubChem CID 84816490) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
PubChem CID84816490
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11N3O2/c13-5-11(15-7-12(16)17)9-6-14-10-4-2-1-3-8(9)10/h1-4,6,11,14-15H,7H2,(H,16,17)
InChIKeyWEPAJUHYUWRVMA-UHFFFAOYSA-N
XLogP1.41
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-2-(propylamino)acetonitrile
CID 84816526
2-[(2-chlorophenyl)methylamino]-2-(1H-indol-3-yl)acetonitrile
CID 84817781
2-[3-(dimethylamino)propylamino]-2-(1H-indol-3-yl)acetonitrile
CID 84817313
2-(3-ethoxypropylamino)-2-(1H-indol-3-yl)acetonitrile
CID 84817476
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
2-hydroxy-2-(1H-indol-3-yl)-N-methylacetamide
CID 83532275

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid (CID 84816490) is 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid is N#CC(NCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid?
The InChIKey is WEPAJUHYUWRVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-5-11(15-7-12(16)17)9-6-14-10-4-2-1-3-8(9)10/h1-4,6,11,14-15H,7H2,(H,16,17).
What are the key properties of 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid?
2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid has a molecular weight of 229.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 84816490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).