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

C24H21N5O — CID 50996739

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

1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 50996739) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
• PubChem CID: 50996739
• Molecular Formula: C24H21N5O
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.17
• IUPAC Name: 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
• SMILES: Cc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
• InChI: InChI=1S/C24H21N5O/c1-16-5-2-3-6-20(16)27-24(30)28-21-7-4-8-22-19(21)11-14-29(22)15-17-9-12-25-23-18(17)10-13-26-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)
• InChIKey: YMKQFKRFWQJMTA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 74.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 50996739) is 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

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

The canonical SMILES for 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is Cc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.

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

The InChIKey is YMKQFKRFWQJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-16-5-2-3-6-20(16)27-24(30)28-21-7-4-8-22-19(21)11-14-29(22)15-17-9-12-25-23-18(17)10-13-26-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30).

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

1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 395.47 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50996739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).