3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

C28H20N6O2 — CID 118141479

IUPAC3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(CC#N)cccc3[nH]2)c1N
InChIInChI=1S/C28H20N6O2/c1-17-12-21(36-20-6-2-4-18(13-20)15-30)8-9-26(17)34-28(31)23(16-32-34)27(35)25-14-22-19(10-11-29)5-3-7-24(22)33-25/h2-9,12-14,16,33H,10,31H2,1H3
InChIKeyIWPIYCRNKUKHCZ-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.21
Rot. Bonds6

About 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (PubChem CID 118141479) has the molecular formula C28H20N6O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
PubChem CID118141479
Molecular FormulaC28H20N6O2
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC Name3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(CC#N)cccc3[nH]2)c1N
InChIInChI=1S/C28H20N6O2/c1-17-12-21(36-20-6-2-4-18(13-20)15-30)8-9-26(17)34-28(31)23(16-32-34)27(35)25-14-22-19(10-11-29)5-3-7-24(22)33-25/h2-9,12-14,16,33H,10,31H2,1H3
InChIKeyIWPIYCRNKUKHCZ-UHFFFAOYSA-N
XLogP5.21
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The IUPAC name of 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (CID 118141479) is 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.
What is the SMILES notation for 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The canonical SMILES for 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(CC#N)cccc3[nH]2)c1N.
What is the InChIKey of 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The InChIKey is IWPIYCRNKUKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2/c1-17-12-21(36-20-6-2-4-18(13-20)15-30)8-9-26(17)34-28(31)23(16-32-34)27(35)25-14-22-19(10-11-29)5-3-7-24(22)33-25/h2-9,12-14,16,33H,10,31H2,1H3.
What are the key properties of 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile has a molecular weight of 472.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-[4-(cyanomethyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is sourced from PubChem (CID 118141479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).