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

C23H18ClN5O — CID 68749259

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

1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 68749259) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
• PubChem CID: 68749259
• Molecular Formula: C23H18ClN5O
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.12
• IUPAC Name: 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
• SMILES: O=C(Nc1cccc(Cl)c1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
• InChI: InChI=1S/C23H18ClN5O/c24-16-3-1-4-17(13-16)27-23(30)28-20-5-2-6-21-19(20)9-12-29(21)14-15-7-10-25-22-18(15)8-11-26-22/h1-13H,14H2,(H,25,26)(H2,27,28,30)
• InChIKey: HFVGNHXODSVGQJ-UHFFFAOYSA-N
• XLogP: 5.86
• 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	415.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 68749259) is 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.

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

The InChIKey is HFVGNHXODSVGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c24-16-3-1-4-17(13-16)27-23(30)28-20-5-2-6-21-19(20)9-12-29(21)14-15-7-10-25-22-18(15)8-11-26-22/h1-13H,14H2,(H,25,26)(H2,27,28,30).

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

1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 415.88 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 68749259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).