(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid

C13H13NO2 — CID 76847871

IUPAC(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCc1cccc2c(/C=C/C(=O)O)c[nH]c12
InChIInChI=1S/C13H13NO2/c1-2-9-4-3-5-11-10(6-7-12(15)16)8-14-13(9)11/h3-8,14H,2H2,1H3,(H,15,16)/b7-6+
InChIKeyVLACLVSUEIMROA-VOTSOKGWSA-N
MW215.25 g/mol
LogP2.83
Rot. Bonds3

About (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 76847871) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID76847871
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCc1cccc2c(/C=C/C(=O)O)c[nH]c12
InChIInChI=1S/C13H13NO2/c1-2-9-4-3-5-11-10(6-7-12(15)16)8-14-13(9)11/h3-8,14H,2H2,1H3,(H,15,16)/b7-6+
InChIKeyVLACLVSUEIMROA-VOTSOKGWSA-N
XLogP2.83
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.83
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

1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
CID 77040148
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
2-(8-ethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84694419
N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
CID 4811134
7-ethyl-3-methyl-1H-indole
CID 13271010
N'-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135785166
9-ethyl-1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
CID 52940742
(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
CID 11778745
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(7-ethyl-1H-indol-3-yl)methanimine
CID 2550408
(2R)-2-cyano-N-[(Z)-(7-ethyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
CID 137021976
N-[(7-ethyl-1H-indol-3-yl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2710539

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid (CID 76847871) is (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid is CCc1cccc2c(/C=C/C(=O)O)c[nH]c12.
What is the InChIKey of (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is VLACLVSUEIMROA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-9-4-3-5-11-10(6-7-12(15)16)8-14-13(9)11/h3-8,14H,2H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 76847871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).