(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid

C16H17NO2 — CID 82277342

IUPAC(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C/C(=O)O)C2CCC2)c2ccccc21
InChIInChI=1S/C16H17NO2/c1-17-10-14(12-7-2-3-8-15(12)17)13(9-16(18)19)11-5-4-6-11/h2-3,7-11H,4-6H2,1H3,(H,18,19)/b13-9+
InChIKeyHDUQGIKASMZYLS-UKTHLTGXSA-N
MW255.32 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid

(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid (PubChem CID 82277342) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid
PubChem CID82277342
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C/C(=O)O)C2CCC2)c2ccccc21
InChIInChI=1S/C16H17NO2/c1-17-10-14(12-7-2-3-8-15(12)17)13(9-16(18)19)11-5-4-6-11/h2-3,7-11H,4-6H2,1H3,(H,18,19)/b13-9+
InChIKeyHDUQGIKASMZYLS-UKTHLTGXSA-N
XLogP3.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.45
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-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid
CID 82279046
2-(1-methylindole-3-carbonyl)cyclopentane-1-carboxylic acid
CID 114391841
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
N-cyclopentyl-1-methylindole-3-carboxamide
CID 9209194
2,3-dihydro-1H-inden-2-yl-(1-methylindol-3-yl)methanone
CID 106892551
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
1-methylindole-3-carbothioic S-acid
CID 116918837
[(1R)-cyclohex-3-en-1-yl]-(1-methylindol-3-yl)methanone
CID 95654424
2-(1-methylindole-3-carbonyl)cyclopentan-1-one
CID 102291914
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid (CID 82277342) is (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid is Cn1cc(/C(=C/C(=O)O)C2CCC2)c2ccccc21.
What is the InChIKey of (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid?
The InChIKey is HDUQGIKASMZYLS-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17NO2/c1-17-10-14(12-7-2-3-8-15(12)17)13(9-16(18)19)11-5-4-6-11/h2-3,7-11H,4-6H2,1H3,(H,18,19)/b13-9+.
What are the key properties of (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid?
(E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82277342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).