4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile

C25H23FN4O2 — CID 10113512

IUPAC4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
SMILESN#Cc1cc2c(Oc3cc4cc[nH]c4cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H23FN4O2/c26-20-14-21-17(4-6-28-21)13-25(20)32-23-5-7-29-22-15-24(18(16-27)12-19(22)23)31-11-3-10-30-8-1-2-9-30/h4-7,12-15,28H,1-3,8-11H2
InChIKeyPPMXVQVFDKPOOU-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.38
Rot. Bonds7

About 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile

4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile (PubChem CID 10113512) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
PubChem CID10113512
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
SMILESN#Cc1cc2c(Oc3cc4cc[nH]c4cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H23FN4O2/c26-20-14-21-17(4-6-28-21)13-25(20)32-23-5-7-29-22-15-24(18(16-27)12-19(22)23)31-11-3-10-30-8-1-2-9-30/h4-7,12-15,28H,1-3,8-11H2
InChIKeyPPMXVQVFDKPOOU-UHFFFAOYSA-N
XLogP5.38
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The IUPAC name of 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile (CID 10113512) is 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile is N#Cc1cc2c(Oc3cc4cc[nH]c4cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The InChIKey is PPMXVQVFDKPOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-20-14-21-17(4-6-28-21)13-25(20)32-23-5-7-29-22-15-24(18(16-27)12-19(22)23)31-11-3-10-30-8-1-2-9-30/h4-7,12-15,28H,1-3,8-11H2.
What are the key properties of 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile has a molecular weight of 430.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1H-indol-5-yl)oxy]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile is sourced from PubChem (CID 10113512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).