(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid

C13H13NO3 — CID 82495371

IUPAC(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCOc1cc(C)cc2c(/C=C/C(=O)O)c[nH]c12
InChIInChI=1S/C13H13NO3/c1-8-5-10-9(3-4-12(15)16)7-14-13(10)11(6-8)17-2/h3-7,14H,1-2H3,(H,15,16)/b4-3+
InChIKeyYAFUAHBJXDNJKP-ONEGZZNKSA-N
MW231.25 g/mol
LogP2.58
Rot. Bonds3

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

(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 82495371) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID82495371
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCOc1cc(C)cc2c(/C=C/C(=O)O)c[nH]c12
InChIInChI=1S/C13H13NO3/c1-8-5-10-9(3-4-12(15)16)7-14-13(10)11(6-8)17-2/h3-7,14H,1-2H3,(H,15,16)/b4-3+
InChIKeyYAFUAHBJXDNJKP-ONEGZZNKSA-N
XLogP2.58
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.58
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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Related Compounds

(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
4-(7-methoxy-5-methyl-1H-indol-3-yl)butan-2-one
CID 82495434
(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
CID 82499377
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid (CID 82495371) is (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid is COc1cc(C)cc2c(/C=C/C(=O)O)c[nH]c12.
What is the InChIKey of (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is YAFUAHBJXDNJKP-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-5-10-9(3-4-12(15)16)7-14-13(10)11(6-8)17-2/h3-7,14H,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82495371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).