3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile

C27H18Cl2FN5 — CID 118668812

IUPAC3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C27H18Cl2FN5/c1-15(33-12-20-9-23-24(29)14-34-26(23)10-25(20)30)17-2-3-32-22(8-17)6-16-4-18-7-21(28)13-35-27(18)19(5-16)11-31/h2-5,7-10,13-14,33-34H,1,6,12H2
InChIKeyZDLILCZNIWXYHS-UHFFFAOYSA-N
MW502.38 g/mol
LogP6.78
Rot. Bonds6

About 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile

3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile (PubChem CID 118668812) has the molecular formula C27H18Cl2FN5 and a molecular weight of 502.38 g/mol. Its IUPAC name is 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile
PubChem CID118668812
Molecular FormulaC27H18Cl2FN5
Molecular Weight502.38 g/mol
Exact Mass501.09
IUPAC Name3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C27H18Cl2FN5/c1-15(33-12-20-9-23-24(29)14-34-26(23)10-25(20)30)17-2-3-32-22(8-17)6-16-4-18-7-21(28)13-35-27(18)19(5-16)11-31/h2-5,7-10,13-14,33-34H,1,6,12H2
InChIKeyZDLILCZNIWXYHS-UHFFFAOYSA-N
XLogP6.78
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile?
The IUPAC name of 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile (CID 118668812) is 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile.
What is the SMILES notation for 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile?
The canonical SMILES for 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile is C=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile?
The InChIKey is ZDLILCZNIWXYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN5/c1-15(33-12-20-9-23-24(29)14-34-26(23)10-25(20)30)17-2-3-32-22(8-17)6-16-4-18-7-21(28)13-35-27(18)19(5-16)11-31/h2-5,7-10,13-14,33-34H,1,6,12H2.
What are the key properties of 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile?
3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile has a molecular weight of 502.38 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile is sourced from PubChem (CID 118668812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).