4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid

C23H23NO2 — CID 13409288

IUPAC4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H23NO2/c1-2-24-20-11-7-6-10-19(20)21(22(24)17-8-4-3-5-9-17)16-12-14-18(15-13-16)23(25)26/h3-12,18H,2,13-15H2,1H3,(H,25,26)
InChIKeyNUVRAOKMASVDRS-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.60
Rot. Bonds4

About 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid

4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 13409288) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID13409288
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H23NO2/c1-2-24-20-11-7-6-10-19(20)21(22(24)17-8-4-3-5-9-17)16-12-14-18(15-13-16)23(25)26/h3-12,18H,2,13-15H2,1H3,(H,25,26)
InChIKeyNUVRAOKMASVDRS-UHFFFAOYSA-N
XLogP5.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 13409288) is 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is CCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NUVRAOKMASVDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-24-20-11-7-6-10-19(20)21(22(24)17-8-4-3-5-9-17)16-12-14-18(15-13-16)23(25)26/h3-12,18H,2,13-15H2,1H3,(H,25,26).
What are the key properties of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13409288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).