4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid

C19H21NO4 — CID 10236742

IUPAC4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid
SMILESO=CCC(Cc1cc(O)c(C(=O)O)c2[nH]ccc12)C1C=CCCC1
InChIInChI=1S/C19H21NO4/c21-9-7-13(12-4-2-1-3-5-12)10-14-11-16(22)17(19(23)24)18-15(14)6-8-20-18/h2,4,6,8-9,11-13,20,22H,1,3,5,7,10H2,(H,23,24)
InChIKeyGEAPVNSAAHMYLB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.68
Rot. Bonds6

About 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid

4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid (PubChem CID 10236742) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid
PubChem CID10236742
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid
SMILESO=CCC(Cc1cc(O)c(C(=O)O)c2[nH]ccc12)C1C=CCCC1
InChIInChI=1S/C19H21NO4/c21-9-7-13(12-4-2-1-3-5-12)10-14-11-16(22)17(19(23)24)18-15(14)6-8-20-18/h2,4,6,8-9,11-13,20,22H,1,3,5,7,10H2,(H,23,24)
InChIKeyGEAPVNSAAHMYLB-UHFFFAOYSA-N
XLogP3.68
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid?
The IUPAC name of 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid (CID 10236742) is 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid is O=CCC(Cc1cc(O)c(C(=O)O)c2[nH]ccc12)C1C=CCCC1.
What is the InChIKey of 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid?
The InChIKey is GEAPVNSAAHMYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c21-9-7-13(12-4-2-1-3-5-12)10-14-11-16(22)17(19(23)24)18-15(14)6-8-20-18/h2,4,6,8-9,11-13,20,22H,1,3,5,7,10H2,(H,23,24).
What are the key properties of 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid?
4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohex-2-en-1-yl-4-oxobutyl)-6-hydroxy-1H-indole-7-carboxylic acid is sourced from PubChem (CID 10236742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).