(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one

C21H16N2O — CID 162674791

IUPAC(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C21H16N2O/c24-21(12-11-17-14-23-20-5-2-1-4-18(17)20)16-9-7-15(8-10-16)19-6-3-13-22-19/h1-14,22-23H/b12-11+
InChIKeyNYJCEITWLFHTKB-VAWYXSNFSA-N
MW312.37 g/mol
LogP5.06
Rot. Bonds4

About (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one

(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one (PubChem CID 162674791) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one
PubChem CID162674791
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C21H16N2O/c24-21(12-11-17-14-23-20-5-2-1-4-18(17)20)16-9-7-15(8-10-16)19-6-3-13-22-19/h1-14,22-23H/b12-11+
InChIKeyNYJCEITWLFHTKB-VAWYXSNFSA-N
XLogP5.06
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one (CID 162674791) is (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc[nH]2)cc1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is NYJCEITWLFHTKB-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H16N2O/c24-21(12-11-17-14-23-20-5-2-1-4-18(17)20)16-9-7-15(8-10-16)19-6-3-13-22-19/h1-14,22-23H/b12-11+.
What are the key properties of (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one?
(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162674791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).