N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C32H29ClN6O2 — CID 157093608

About N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 157093608) has the molecular formula C32H29ClN6O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 157093608
• Molecular Formula: C32H29ClN6O2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1
• InChI: InChI=1S/C32H29ClN6O2/c1-39(2)17-5-10-30(40)36-23-13-11-22(12-14-23)32(41)37-24-7-3-6-21(18-24)19-29-35-20-27(33)31(38-29)26-8-4-9-28-25(26)15-16-34-28/h3-16,18,20,34H,17,19H2,1-2H3,(H,36,40)(H,37,41)/b10-5+
• InChIKey: XGKLKCSKFPNSNF-BJMVGYQFSA-N
• XLogP: 6.18
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 157093608) is N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is XGKLKCSKFPNSNF-BJMVGYQFSA-N. The full InChI is InChI=1S/C32H29ClN6O2/c1-39(2)17-5-10-30(40)36-23-13-11-22(12-14-23)32(41)37-24-7-3-6-21(18-24)19-29-35-20-27(33)31(38-29)26-8-4-9-28-25(26)15-16-34-28/h3-16,18,20,34H,17,19H2,1-2H3,(H,36,40)(H,37,41)/b10-5+.

What are the key properties of N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 565.08 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 157093608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).