(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one

C37H35ClN6O4 — CID 15954192

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one (PubChem CID 15954192) has the molecular formula C37H35ClN6O4 and a molecular weight of 663.18 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one
• PubChem CID: 15954192
• Molecular Formula: C37H35ClN6O4
• Molecular Weight: 663.18 g/mol
• Exact Mass: 662.24
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one
• SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN(Cc4ccccc4)Cc4ccccc4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
• InChI: InChI=1S/C37H35ClN6O4/c1-46-31-17-26(18-32(47-2)34(31)48-3)16-27-20-40-37(42-35(27)39)41-33-29-19-28(38)14-15-30(29)44(36(33)45)23-43(21-24-10-6-4-7-11-24)22-25-12-8-5-9-13-25/h4-15,17-20H,16,21-23H2,1-3H3,(H2,39,40,42)/b41-33-
• InChIKey: NNXVXPDHXUMGRF-AZOIZXLMSA-N
• XLogP: 6.46
• TPSA: 115.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.18
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one (CID 15954192) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one.

What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one?

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one is COc1cc(Cc2cnc(/N=C3\C(=O)N(CN(Cc4ccccc4)Cc4ccccc4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC.

What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one?

The InChIKey is NNXVXPDHXUMGRF-AZOIZXLMSA-N. The full InChI is InChI=1S/C37H35ClN6O4/c1-46-31-17-26(18-32(47-2)34(31)48-3)16-27-20-40-37(42-35(27)39)41-33-29-19-28(38)14-15-30(29)44(36(33)45)23-43(21-24-10-6-4-7-11-24)22-25-12-8-5-9-13-25/h4-15,17-20H,16,21-23H2,1-3H3,(H2,39,40,42)/b41-33-.

What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one?

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one has a molecular weight of 663.18 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one is sourced from PubChem (CID 15954192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).