3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol

C14H18N2O2 — CID 145142348

IUPAC3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol
SMILESC=C(O)C(N)Cc1c(C)n(C)c2cccc(O)c12
InChIInChI=1S/C14H18N2O2/c1-8-10(7-11(15)9(2)17)14-12(16(8)3)5-4-6-13(14)18/h4-6,11,17-18H,2,7,15H2,1,3H3
InChIKeyZNTPEFJALOIVLT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.13
Rot. Bonds3

About 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol

3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol (PubChem CID 145142348) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol.

Molecular Properties

Compound Name3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol
PubChem CID145142348
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol
SMILESC=C(O)C(N)Cc1c(C)n(C)c2cccc(O)c12
InChIInChI=1S/C14H18N2O2/c1-8-10(7-11(15)9(2)17)14-12(16(8)3)5-4-6-13(14)18/h4-6,11,17-18H,2,7,15H2,1,3H3
InChIKeyZNTPEFJALOIVLT-UHFFFAOYSA-N
XLogP2.13
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(1,2-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 153346442
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
3-amino-4-(1,7-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 142339069
2-amino-2-(1,2,4-trimethylindol-3-yl)acetic acid
CID 115072838
3-(1-aminoethyl)-5-hydroxy-1-methylquinazoline-2,4-dione
CID 117262279
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
6-(4-hydroxy-1,2-dimethylindol-3-yl)pyridine-3-carboxylic acid
CID 115110676
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
CID 122499629

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol?
The IUPAC name of 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol (CID 145142348) is 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol.
What is the SMILES notation for 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol?
The canonical SMILES for 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol is C=C(O)C(N)Cc1c(C)n(C)c2cccc(O)c12.
What is the InChIKey of 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol?
The InChIKey is ZNTPEFJALOIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-8-10(7-11(15)9(2)17)14-12(16(8)3)5-4-6-13(14)18/h4-6,11,17-18H,2,7,15H2,1,3H3.
What are the key properties of 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol?
3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol has a molecular weight of 246.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-hydroxybut-3-enyl)-1,2-dimethylindol-4-ol is sourced from PubChem (CID 145142348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).