(3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one

C30H26Cl3N7O — CID 156963633

About (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one

(3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one (PubChem CID 156963633) has the molecular formula C30H26Cl3N7O and a molecular weight of 606.95 g/mol. Its IUPAC name is (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one
• PubChem CID: 156963633
• Molecular Formula: C30H26Cl3N7O
• Molecular Weight: 606.95 g/mol
• Exact Mass: 605.13
• IUPAC Name: (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one
• SMILES: Nc1nc(/N=C2/C(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)c3ccc(Cl)cc32)ncc1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H26Cl3N7O/c31-21-6-4-19(5-7-21)14-20-17-35-30(37-28(20)34)36-27-25-16-23(33)8-9-26(25)40(29(27)41)18-38-10-12-39(13-11-38)24-3-1-2-22(32)15-24/h1-9,15-17H,10-14,18H2,(H2,34,35,37)/b36-27+
• InChIKey: XOTFJGRMVCJIPK-KJFHWCLQSA-N
• XLogP: 5.86
• TPSA: 90.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.95
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one?

The IUPAC name of (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one (CID 156963633) is (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one.

What is the SMILES notation for (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one?

The canonical SMILES for (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one is Nc1nc(/N=C2/C(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)c3ccc(Cl)cc32)ncc1Cc1ccc(Cl)cc1.

What is the InChIKey of (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one?

The InChIKey is XOTFJGRMVCJIPK-KJFHWCLQSA-N. The full InChI is InChI=1S/C30H26Cl3N7O/c31-21-6-4-19(5-7-21)14-20-17-35-30(37-28(20)34)36-27-25-16-23(33)8-9-26(25)40(29(27)41)18-38-10-12-39(13-11-38)24-3-1-2-22(32)15-24/h1-9,15-17H,10-14,18H2,(H2,34,35,37)/b36-27+.

What are the key properties of (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one?

(3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one has a molecular weight of 606.95 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 156963633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).