(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid

C17H20ClNO3 — CID 143232166

IUPAC(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
SMILESC/C=C\C.Cn1cc(C(=O)CCC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO3.C4H8/c1-15-7-10(12(16)4-5-13(17)18)9-6-8(14)2-3-11(9)15;1-3-4-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-4H,1-2H3/b;4-3-
InChIKeyCSYVAWFKKIIWRW-QGAMPUOQSA-N
MW321.80 g/mol
LogP4.46
Rot. Bonds4

About (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid

(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid (PubChem CID 143232166) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
PubChem CID143232166
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
SMILESC/C=C\C.Cn1cc(C(=O)CCC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO3.C4H8/c1-15-7-10(12(16)4-5-13(17)18)9-6-8(14)2-3-11(9)15;1-3-4-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-4H,1-2H3/b;4-3-
InChIKeyCSYVAWFKKIIWRW-QGAMPUOQSA-N
XLogP4.46
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
CID 54113253
4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11362681
1-(5-chloro-1-methylindol-3-yl)-2-(ethylamino)butan-1-one
CID 162765541
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid
CID 133108300
5-chloro-N-(2-hydroxypropan-2-yl)-1-methylindole-3-carboxamide;formaldehyde
CID 160716465
2-(5-chloro-1-methylindol-3-yl)propanoic acid
CID 18175124
3-(4-chlorobutanoyl)-1-methylindole-5-carboxylate
CID 18676458
2-(6-chloro-1-methyl-4-oxoquinolin-3-yl)benzoic acid
CID 1485807
4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11489739
3-(5-chloro-3-methylindazol-1-yl)propanoic acid
CID 84700878
(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70042617

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid?
The IUPAC name of (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid (CID 143232166) is (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid is C/C=C\C.Cn1cc(C(=O)CCC(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid?
The InChIKey is CSYVAWFKKIIWRW-QGAMPUOQSA-N. The full InChI is InChI=1S/C13H12ClNO3.C4H8/c1-15-7-10(12(16)4-5-13(17)18)9-6-8(14)2-3-11(9)15;1-3-4-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid?
(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid has a molecular weight of 321.80 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 143232166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).