(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid

C18H11ClN2O2 — CID 137374826

IUPAC(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C18H11ClN2O2/c19-15-7-4-8-16-17(15)13(9-12(10-20)18(22)23)11-21(16)14-5-2-1-3-6-14/h1-9,11H,(H,22,23)/b12-9+
InChIKeyQZHUZDBDKJVZBW-FMIVXFBMSA-N
MW322.75 g/mol
LogP4.28
Rot. Bonds3

About (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid

(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid (PubChem CID 137374826) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid
PubChem CID137374826
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Name(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C18H11ClN2O2/c19-15-7-4-8-16-17(15)13(9-12(10-20)18(22)23)11-21(16)14-5-2-1-3-6-14/h1-9,11H,(H,22,23)/b12-9+
InChIKeyQZHUZDBDKJVZBW-FMIVXFBMSA-N
XLogP4.28
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid (CID 137374826) is (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cn(-c2ccccc2)c2cccc(Cl)c12)C(=O)O.
What is the InChIKey of (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is QZHUZDBDKJVZBW-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-15-7-4-8-16-17(15)13(9-12(10-20)18(22)23)11-21(16)14-5-2-1-3-6-14/h1-9,11H,(H,22,23)/b12-9+.
What are the key properties of (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid?
(E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 322.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-phenylindol-3-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).