4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid

C15H18N2O2 — CID 67631052

IUPAC4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(CN(C)C)c1cccc2[nH]ccc12
InChIInChI=1S/C15H18N2O2/c1-10(15(18)19)13(9-17(2)3)11-5-4-6-14-12(11)7-8-16-14/h4-8,16H,9H2,1-3H3,(H,18,19)
InChIKeyPIFCHPMKGOOAQH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.59
Rot. Bonds4

About 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid

4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid (PubChem CID 67631052) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid
PubChem CID67631052
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(CN(C)C)c1cccc2[nH]ccc12
InChIInChI=1S/C15H18N2O2/c1-10(15(18)19)13(9-17(2)3)11-5-4-6-14-12(11)7-8-16-14/h4-8,16H,9H2,1-3H3,(H,18,19)
InChIKeyPIFCHPMKGOOAQH-UHFFFAOYSA-N
XLogP2.59
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.59
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

N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545
N-[2-(ethylamino)-2-oxoethyl]-N-methyl-1H-indole-4-carboxamide
CID 60959512
1H-indole-4-carbonyl bromide
CID 175285982
1H-indole-4-carboxylate
CID 6951562
1H-indole-4-carbohydrazide
CID 43316644
3-[ethyl(1H-indole-4-carbonyl)amino]-2-methylpropanoic acid
CID 62827566
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-1H-indole-4-carboxamide
CID 105420080
N-[3-[methyl(propan-2-yl)amino]propyl]-1H-indole-4-carboxamide
CID 103721268
N-(2-hydroxypropyl)-1H-indole-4-carboxamide
CID 43501200
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-indole-4-carboxamide
CID 64512455
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427
3-[1H-indole-4-carbonyl(propan-2-yl)amino]propanoic acid
CID 60832436

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid (CID 67631052) is 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid is CC(C(=O)O)=C(CN(C)C)c1cccc2[nH]ccc12.
What is the InChIKey of 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid?
The InChIKey is PIFCHPMKGOOAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(15(18)19)13(9-17(2)3)11-5-4-6-14-12(11)7-8-16-14/h4-8,16H,9H2,1-3H3,(H,18,19).
What are the key properties of 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid?
4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67631052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).