4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile

C33H25ClN4O2 — CID 137346450

IUPAC4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc2cc(-c3cc(-c4ccc(Cl)cc4)c(C#N)c(-c4c[nH]c5ccccc45)n3)c(=O)oc2c1
InChIInChI=1S/C33H25ClN4O2/c1-3-38(4-2)23-14-11-21-15-26(33(39)40-31(21)16-23)30-17-25(20-9-12-22(34)13-10-20)27(18-35)32(37-30)28-19-36-29-8-6-5-7-24(28)29/h5-17,19,36H,3-4H2,1-2H3
InChIKeyJGCYXCGUPZGJLN-UHFFFAOYSA-N
MW545.04 g/mol
LogP8.04
Rot. Bonds6

About 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile

4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile (PubChem CID 137346450) has the molecular formula C33H25ClN4O2 and a molecular weight of 545.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile
PubChem CID137346450
Molecular FormulaC33H25ClN4O2
Molecular Weight545.04 g/mol
Exact Mass544.17
IUPAC Name4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCCN(CC)c1ccc2cc(-c3cc(-c4ccc(Cl)cc4)c(C#N)c(-c4c[nH]c5ccccc45)n3)c(=O)oc2c1
InChIInChI=1S/C33H25ClN4O2/c1-3-38(4-2)23-14-11-21-15-26(33(39)40-31(21)16-23)30-17-25(20-9-12-22(34)13-10-20)27(18-35)32(37-30)28-19-36-29-8-6-5-7-24(28)29/h5-17,19,36H,3-4H2,1-2H3
InChIKeyJGCYXCGUPZGJLN-UHFFFAOYSA-N
XLogP8.04
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile (CID 137346450) is 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile is CCN(CC)c1ccc2cc(-c3cc(-c4ccc(Cl)cc4)c(C#N)c(-c4c[nH]c5ccccc45)n3)c(=O)oc2c1.
What is the InChIKey of 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile?
The InChIKey is JGCYXCGUPZGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4O2/c1-3-38(4-2)23-14-11-21-15-26(33(39)40-31(21)16-23)30-17-25(20-9-12-22(34)13-10-20)27(18-35)32(37-30)28-19-36-29-8-6-5-7-24(28)29/h5-17,19,36H,3-4H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile?
4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile has a molecular weight of 545.04 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-[7-(diethylamino)-2-oxochromen-3-yl]-2-(1H-indol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 137346450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).