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

C24H23NO4 — CID 13409291

IUPAC4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid
SMILESCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H23NO4/c1-2-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29/h3-12H,2,13-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyTVQSDSZYARQVOT-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.05
Rot. Bonds5

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

4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid (PubChem CID 13409291) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid
PubChem CID13409291
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid
SMILESCCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H23NO4/c1-2-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29/h3-12H,2,13-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyTVQSDSZYARQVOT-UHFFFAOYSA-N
XLogP5.05
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid?
The IUPAC name of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid (CID 13409291) is 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid?
The canonical SMILES for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid is CCn1c(-c2ccccc2)c(C2=CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid?
The InChIKey is TVQSDSZYARQVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29/h3-12H,2,13-15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid?
4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 13409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).