4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H28N6 — CID 142474945

IUPAC4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H28N6/c1-29(10-12-31-13-11-29)19-35-14-9-24-26(35)18-32-28(27(24)21-5-3-20(16-30)4-6-21)22-7-8-25-23(15-22)17-33-34(25)2/h3-9,14-15,17-18,31H,10-13,19H2,1-2H3
InChIKeyZYCOUUZOBHDNJN-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.52
Rot. Bonds4

About 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474945) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474945
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H28N6/c1-29(10-12-31-13-11-29)19-35-14-9-24-26(35)18-32-28(27(24)21-5-3-20(16-30)4-6-21)22-7-8-25-23(15-22)17-33-34(25)2/h3-9,14-15,17-18,31H,10-13,19H2,1-2H3
InChIKeyZYCOUUZOBHDNJN-UHFFFAOYSA-N
XLogP5.52
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474945) is 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is ZYCOUUZOBHDNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6/c1-29(10-12-31-13-11-29)19-35-14-9-24-26(35)18-32-28(27(24)21-5-3-20(16-30)4-6-21)22-7-8-25-23(15-22)17-33-34(25)2/h3-9,14-15,17-18,31H,10-13,19H2,1-2H3.
What are the key properties of 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 460.59 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylindazol-5-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).