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

C24H21N5O2 — CID 50995115

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

1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (PubChem CID 50995115) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
• PubChem CID: 50995115
• Molecular Formula: C24H21N5O2
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
• SMILES: COc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
• InChI: InChI=1S/C24H21N5O2/c1-31-22-10-3-2-7-20(22)28-24(30)27-19-8-4-9-21-18(19)11-13-29(21)15-16-14-26-23-17(16)6-5-12-25-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)
• InChIKey: JWQUYZVFHRTCIP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 83.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (CID 50995115) is 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

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

The canonical SMILES for 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is COc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.

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

The InChIKey is JWQUYZVFHRTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-31-22-10-3-2-7-20(22)28-24(30)27-19-8-4-9-21-18(19)11-13-29(21)15-16-14-26-23-17(16)6-5-12-25-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30).

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

1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea has a molecular weight of 411.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50995115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).