(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid

C13H13NO2 — CID 82492862

IUPAC(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCc1cc(C)c2[nH]cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C13H13NO2/c1-8-5-9(2)13-11(6-8)10(7-14-13)3-4-12(15)16/h3-7,14H,1-2H3,(H,15,16)/b4-3+
InChIKeyWHNMTZFPLUNMIY-ONEGZZNKSA-N
MW215.25 g/mol
LogP2.88
Rot. Bonds2

About (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 82492862) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID82492862
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCc1cc(C)c2[nH]cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C13H13NO2/c1-8-5-9(2)13-11(6-8)10(7-14-13)3-4-12(15)16/h3-7,14H,1-2H3,(H,15,16)/b4-3+
InChIKeyWHNMTZFPLUNMIY-ONEGZZNKSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
5-bromo-7-methyl-1H-indole-3-carbaldehyde
CID 21102199
N-[2-(5,7-dimethyl-1H-indol-3-yl)ethyl]acetamide
CID 167080571
(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
CID 68678716

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid (CID 82492862) is (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid is Cc1cc(C)c2[nH]cc(/C=C/C(=O)O)c2c1.
What is the InChIKey of (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is WHNMTZFPLUNMIY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-5-9(2)13-11(6-8)10(7-14-13)3-4-12(15)16/h3-7,14H,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82492862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).