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

C15H15NO2 — CID 82277818

IUPAC(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCc1cccc2c(/C(=C/C(=O)O)C3CC3)c[nH]c12
InChIInChI=1S/C15H15NO2/c1-9-3-2-4-11-13(8-16-15(9)11)12(7-14(17)18)10-5-6-10/h2-4,7-8,10,16H,5-6H2,1H3,(H,17,18)/b12-7+
InChIKeyFBBDLKMNUQXWTD-KPKJPENVSA-N
MW241.29 g/mol
LogP3.35
Rot. Bonds3

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

(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 82277818) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID82277818
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCc1cccc2c(/C(=C/C(=O)O)C3CC3)c[nH]c12
InChIInChI=1S/C15H15NO2/c1-9-3-2-4-11-13(8-16-15(9)11)12(7-14(17)18)10-5-6-10/h2-4,7-8,10,16H,5-6H2,1H3,(H,17,18)/b12-7+
InChIKeyFBBDLKMNUQXWTD-KPKJPENVSA-N
XLogP3.35
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.35
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

(7-methyl-1H-indol-3-yl)-piperidin-4-ylmethanone
CID 82497264
(E)-3-cyclopentyl-3-(1H-indol-3-yl)prop-2-enoic acid
CID 82299218
(E)-3-cyclopentyl-3-(2-methylphenyl)prop-2-enoic acid
CID 82081825
2-(7-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 68760061
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
CID 82048785
3-cyclopentyl-7-methyl-1H-indole
CID 106985483
(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
CID 76847737
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
3-[3-(7-methyl-1H-indol-3-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 75498111
7-methyl-3-(4-methylcyclohexyl)-1H-indole
CID 106985057
2-[cyclopropyl-[2-(7-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 119194873
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid (CID 82277818) is (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid is Cc1cccc2c(/C(=C/C(=O)O)C3CC3)c[nH]c12.
What is the InChIKey of (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is FBBDLKMNUQXWTD-KPKJPENVSA-N. The full InChI is InChI=1S/C15H15NO2/c1-9-3-2-4-11-13(8-16-15(9)11)12(7-14(17)18)10-5-6-10/h2-4,7-8,10,16H,5-6H2,1H3,(H,17,18)/b12-7+.
What are the key properties of (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82277818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).