3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane

C17H27ClN2O — CID 153346453

IUPAC3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane
SMILESC=C(O)C(N)Cc1cn(C)c2ccc(Cl)cc12.CC.CC
InChIInChI=1S/C13H15ClN2O.2C2H6/c1-8(17)12(15)5-9-7-16(2)13-4-3-10(14)6-11(9)13;2*1-2/h3-4,6-7,12,17H,1,5,15H2,2H3;2*1-2H3
InChIKeyJJMZKVMZDKHSSZ-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.83
Rot. Bonds3

About 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane

3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane (PubChem CID 153346453) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane.

Molecular Properties

Compound Name3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane
PubChem CID153346453
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane
SMILESC=C(O)C(N)Cc1cn(C)c2ccc(Cl)cc12.CC.CC
InChIInChI=1S/C13H15ClN2O.2C2H6/c1-8(17)12(15)5-9-7-16(2)13-4-3-10(14)6-11(9)13;2*1-2/h3-4,6-7,12,17H,1,5,15H2,2H3;2*1-2H3
InChIKeyJJMZKVMZDKHSSZ-UHFFFAOYSA-N
XLogP4.83
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane?
The IUPAC name of 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane (CID 153346453) is 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane.
What is the SMILES notation for 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane?
The canonical SMILES for 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane is C=C(O)C(N)Cc1cn(C)c2ccc(Cl)cc12.CC.CC.
What is the InChIKey of 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane?
The InChIKey is JJMZKVMZDKHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O.2C2H6/c1-8(17)12(15)5-9-7-16(2)13-4-3-10(14)6-11(9)13;2*1-2/h3-4,6-7,12,17H,1,5,15H2,2H3;2*1-2H3.
What are the key properties of 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane?
3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane has a molecular weight of 310.87 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-chloro-1-methylindol-3-yl)but-1-en-2-ol;ethane is sourced from PubChem (CID 153346453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).