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

C26H24N6 — CID 142474960

IUPAC4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCNCCCn1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIInChI=1S/C26H24N6/c1-28-11-3-12-32-13-10-22-24(32)17-29-26(25(22)19-6-4-18(15-27)5-7-19)20-8-9-23-21(14-20)16-30-31(23)2/h4-10,13-14,16-17,28H,3,11-12H2,1-2H3
InChIKeySMRORBCILSOJLG-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.74
Rot. Bonds6

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

4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474960) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474960
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCNCCCn1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIInChI=1S/C26H24N6/c1-28-11-3-12-32-13-10-22-24(32)17-29-26(25(22)19-6-4-18(15-27)5-7-19)20-8-9-23-21(14-20)16-30-31(23)2/h4-10,13-14,16-17,28H,3,11-12H2,1-2H3
InChIKeySMRORBCILSOJLG-UHFFFAOYSA-N
XLogP4.74
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474960) is 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CNCCCn1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc4c(cnn4C)c3)ncc21.
What is the InChIKey of 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is SMRORBCILSOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6/c1-28-11-3-12-32-13-10-22-24(32)17-29-26(25(22)19-6-4-18(15-27)5-7-19)20-8-9-23-21(14-20)16-30-31(23)2/h4-10,13-14,16-17,28H,3,11-12H2,1-2H3.
What are the key properties of 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methylamino)propyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).