(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one

C15H18N2O — CID 145211090

IUPAC(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one
SMILESC/C(N)=C(\C)C(=O)c1cc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C15H18N2O/c1-8-5-12-7-14(15(18)10(3)11(4)16)17-13(12)6-9(8)2/h5-7,17H,16H2,1-4H3/b11-10-
InChIKeyMTDSDLAQMCFBMN-KHPPLWFESA-N
MW242.32 g/mol
LogP3.22
Rot. Bonds2

About (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one

(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one (PubChem CID 145211090) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one
PubChem CID145211090
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one
SMILESC/C(N)=C(\C)C(=O)c1cc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C15H18N2O/c1-8-5-12-7-14(15(18)10(3)11(4)16)17-13(12)6-9(8)2/h5-7,17H,16H2,1-4H3/b11-10-
InChIKeyMTDSDLAQMCFBMN-KHPPLWFESA-N
XLogP3.22
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one (CID 145211090) is (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one is C/C(N)=C(\C)C(=O)c1cc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one?
The InChIKey is MTDSDLAQMCFBMN-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18N2O/c1-8-5-12-7-14(15(18)10(3)11(4)16)17-13(12)6-9(8)2/h5-7,17H,16H2,1-4H3/b11-10-.
What are the key properties of (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one?
(Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one has a molecular weight of 242.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-(5,6-dimethyl-1H-indol-2-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 145211090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).