2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline

C20H13ClFN3S — CID 18440644

IUPAC2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline
SMILESFc1c(-c2ccc(Cl)s2)nc2ccccc2c1N1CCc2cnccc21
InChIInChI=1S/C20H13ClFN3S/c21-17-6-5-16(26-17)19-18(22)20(13-3-1-2-4-14(13)24-19)25-10-8-12-11-23-9-7-15(12)25/h1-7,9,11H,8,10H2
InChIKeyAGGMZDHAKNWCJU-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.84
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline

2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline (PubChem CID 18440644) has the molecular formula C20H13ClFN3S and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline
PubChem CID18440644
Molecular FormulaC20H13ClFN3S
Molecular Weight381.86 g/mol
Exact Mass381.05
IUPAC Name2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline
SMILESFc1c(-c2ccc(Cl)s2)nc2ccccc2c1N1CCc2cnccc21
InChIInChI=1S/C20H13ClFN3S/c21-17-6-5-16(26-17)19-18(22)20(13-3-1-2-4-14(13)24-19)25-10-8-12-11-23-9-7-15(12)25/h1-7,9,11H,8,10H2
InChIKeyAGGMZDHAKNWCJU-UHFFFAOYSA-N
XLogP5.84
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline (CID 18440644) is 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline is Fc1c(-c2ccc(Cl)s2)nc2ccccc2c1N1CCc2cnccc21.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline?
The InChIKey is AGGMZDHAKNWCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3S/c21-17-6-5-16(26-17)19-18(22)20(13-3-1-2-4-14(13)24-19)25-10-8-12-11-23-9-7-15(12)25/h1-7,9,11H,8,10H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline?
2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline has a molecular weight of 381.86 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-4-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-fluoroquinoline is sourced from PubChem (CID 18440644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).