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

C28H21ClFN5 — CID 118669049

IUPAC6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1
InChIInChI=1S/C28H21ClFN5/c1-16-5-20-6-18(7-21(12-31)28(20)35-13-16)8-23-9-19(3-4-32-23)17(2)33-14-22-10-24-25(29)15-34-27(24)11-26(22)30/h3-7,9-11,13,15,33-34H,2,8,14H2,1H3
InChIKeyWYLMAUOPUPXLRH-UHFFFAOYSA-N
MW481.96 g/mol
LogP6.43
Rot. Bonds6

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

6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile (PubChem CID 118669049) has the molecular formula C28H21ClFN5 and a molecular weight of 481.96 g/mol. Its IUPAC name is 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile.

Molecular Properties

Compound Name6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile
PubChem CID118669049
Molecular FormulaC28H21ClFN5
Molecular Weight481.96 g/mol
Exact Mass481.15
IUPAC Name6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1
InChIInChI=1S/C28H21ClFN5/c1-16-5-20-6-18(7-21(12-31)28(20)35-13-16)8-23-9-19(3-4-32-23)17(2)33-14-22-10-24-25(29)15-34-27(24)11-26(22)30/h3-7,9-11,13,15,33-34H,2,8,14H2,1H3
InChIKeyWYLMAUOPUPXLRH-UHFFFAOYSA-N
XLogP6.43
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile?
The IUPAC name of 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile (CID 118669049) is 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile.
What is the SMILES notation for 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile?
The canonical SMILES for 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile is C=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.
What is the InChIKey of 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile?
The InChIKey is WYLMAUOPUPXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5/c1-16-5-20-6-18(7-21(12-31)28(20)35-13-16)8-23-9-19(3-4-32-23)17(2)33-14-22-10-24-25(29)15-34-27(24)11-26(22)30/h3-7,9-11,13,15,33-34H,2,8,14H2,1H3.
What are the key properties of 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile?
6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile has a molecular weight of 481.96 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile is sourced from PubChem (CID 118669049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).