3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C22H20FN5O — CID 130345359

IUPAC3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21
InChIInChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGVCWKIWHIZWJBQ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.02
Rot. Bonds2

About 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130345359) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130345359
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21
InChIInChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyGVCWKIWHIZWJBQ-UHFFFAOYSA-N
XLogP3.02
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130345359) is 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is Cn1ncc2cc(-c3ccc4c(c3)CCN4C(=O)C3(F)CCN(C#N)C3)ccc21.
What is the InChIKey of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is GVCWKIWHIZWJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-26-19-4-2-16(11-18(19)12-25-26)15-3-5-20-17(10-15)6-8-28(20)21(29)22(23)7-9-27(13-22)14-24/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[5-(1-methylindazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).