1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea

C26H21N5O2 — CID 68704684

About 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea

1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea (PubChem CID 68704684) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
• PubChem CID: 68704684
• Molecular Formula: C26H21N5O2
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.17
• IUPAC Name: 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1
• InChI: InChI=1S/C26H21N5O2/c32-25-23(15-18-10-5-13-27-18)22-12-11-21(16-24(22)31-25)28-19-8-4-9-20(14-19)30-26(33)29-17-6-2-1-3-7-17/h1-16,27-28H,(H,31,32)(H2,29,30,33)
• InChIKey: UQKHCRBMAPESNU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 98.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea?

The IUPAC name of 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea (CID 68704684) is 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea?

The canonical SMILES for 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1.

What is the InChIKey of 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea?

The InChIKey is UQKHCRBMAPESNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-25-23(15-18-10-5-13-27-18)22-12-11-21(16-24(22)31-25)28-19-8-4-9-20(14-19)30-26(33)29-17-6-2-1-3-7-17/h1-16,27-28H,(H,31,32)(H2,29,30,33).

What are the key properties of 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea?

1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea has a molecular weight of 435.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 68704684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).