(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid

C12H8Cl3NO2 — CID 82269588

IUPAC(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1c(Cl)c(/C=C/C(=O)O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H8Cl3NO2/c1-16-9-5-6(13)4-8(14)11(9)7(12(16)15)2-3-10(17)18/h2-5H,1H3,(H,17,18)/b3-2+
InChIKeyCJJMCERNWIZRPM-NSCUHMNNSA-N
MW304.56 g/mol
LogP4.24
Rot. Bonds2

About (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid

(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid (PubChem CID 82269588) has the molecular formula C12H8Cl3NO2 and a molecular weight of 304.56 g/mol. Its IUPAC name is (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
PubChem CID82269588
Molecular FormulaC12H8Cl3NO2
Molecular Weight304.56 g/mol
Exact Mass302.96
IUPAC Name(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1c(Cl)c(/C=C/C(=O)O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H8Cl3NO2/c1-16-9-5-6(13)4-8(14)11(9)7(12(16)15)2-3-10(17)18/h2-5H,1H3,(H,17,18)/b3-2+
InChIKeyCJJMCERNWIZRPM-NSCUHMNNSA-N
XLogP4.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
CID 82269173
(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
CID 82269151
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde
CID 82269607
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 98033691
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid (CID 82269588) is (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid is Cn1c(Cl)c(/C=C/C(=O)O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid?
The InChIKey is CJJMCERNWIZRPM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H8Cl3NO2/c1-16-9-5-6(13)4-8(14)11(9)7(12(16)15)2-3-10(17)18/h2-5H,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid?
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid has a molecular weight of 304.56 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).