3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C30H28ClN5O2 — CID 4554644

About 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 4554644) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 4554644
• Molecular Formula: C30H28ClN5O2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.19
• IUPAC Name: 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: Cc1c(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)c2ccccc2n1Cc1ccccc1C#N
• InChI: InChI=1S/C30H28ClN5O2/c1-19(2)28(34-29(37)21-11-8-12-24(31)15-21)30(38)35-33-17-26-20(3)36(27-14-7-6-13-25(26)27)18-23-10-5-4-9-22(23)16-32/h4-15,17,19,28H,18H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: ZVONABCPGNSYJB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 4554644) is 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1c(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)c2ccccc2n1Cc1ccccc1C#N.

What is the InChIKey of 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is ZVONABCPGNSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2/c1-19(2)28(34-29(37)21-11-8-12-24(31)15-21)30(38)35-33-17-26-20(3)36(27-14-7-6-13-25(26)27)18-23-10-5-4-9-22(23)16-32/h4-15,17,19,28H,18H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 526.04 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4554644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).