4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid

C24H25NO2 — CID 13409289

IUPAC4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H25NO2/c1-2-16-25-21-11-7-6-10-20(21)22(23(25)18-8-4-3-5-9-18)17-12-14-19(15-13-17)24(26)27/h3-12,19H,2,13-16H2,1H3,(H,26,27)
InChIKeyDFXXFWNLQFOPCR-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.99
Rot. Bonds5

About 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid

4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 13409289) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID13409289
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H25NO2/c1-2-16-25-21-11-7-6-10-20(21)22(23(25)18-8-4-3-5-9-18)17-12-14-19(15-13-17)24(26)27/h3-12,19H,2,13-16H2,1H3,(H,26,27)
InChIKeyDFXXFWNLQFOPCR-UHFFFAOYSA-N
XLogP5.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 13409289) is 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is CCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DFXXFWNLQFOPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-2-16-25-21-11-7-6-10-20(21)22(23(25)18-8-4-3-5-9-18)17-12-14-19(15-13-17)24(26)27/h3-12,19H,2,13-16H2,1H3,(H,26,27).
What are the key properties of 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1-propylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13409289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).