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

C22H21NO2 — CID 13409287

IUPAC4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C22H21NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-11,17H,12-14H2,1H3,(H,24,25)
InChIKeyYBFVMNRPLILYFI-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.11
Rot. Bonds3

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

4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 13409287) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID13409287
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C22H21NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-11,17H,12-14H2,1H3,(H,24,25)
InChIKeyYBFVMNRPLILYFI-UHFFFAOYSA-N
XLogP5.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 13409287) is 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cn1c(-c2ccccc2)c(C2=CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YBFVMNRPLILYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-11,17H,12-14H2,1H3,(H,24,25).
What are the key properties of 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid?
4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-phenylindol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13409287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).