1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride

C24H19ClN6O — CID 68750831

About 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride

1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride (PubChem CID 68750831) has the molecular formula C24H19ClN6O and a molecular weight of 442.91 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride
• PubChem CID: 68750831
• Molecular Formula: C24H19ClN6O
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.13
• IUPAC Name: 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride
• SMILES: Cl.N#Cc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)cc1
• InChI: InChI=1S/C24H18N6O.ClH/c25-14-16-4-6-18(7-5-16)28-24(31)29-21-2-1-3-22-20(21)10-13-30(22)15-17-8-11-26-23-19(17)9-12-27-23;/h1-13H,15H2,(H,26,27)(H2,28,29,31);1H
• InChIKey: VALOFQUHPNFFBX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride?

The IUPAC name of 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride (CID 68750831) is 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride.

What is the SMILES notation for 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride?

The canonical SMILES for 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride is Cl.N#Cc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)cc1.

What is the InChIKey of 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride?

The InChIKey is VALOFQUHPNFFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O.ClH/c25-14-16-4-6-18(7-5-16)28-24(31)29-21-2-1-3-22-20(21)10-13-30(22)15-17-8-11-26-23-19(17)9-12-27-23;/h1-13H,15H2,(H,26,27)(H2,28,29,31);1H.

What are the key properties of 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride?

1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride has a molecular weight of 442.91 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride is sourced from PubChem (CID 68750831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).