N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C29H26Cl2N4O4 — CID 6364275

About N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6364275) has the molecular formula C29H26Cl2N4O4 and a molecular weight of 565.46 g/mol. Its IUPAC name is N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6364275
• Molecular Formula: C29H26Cl2N4O4
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
• InChI: InChI=1S/C29H26Cl2N4O4/c1-17(2)27(33-28(36)19-8-10-25-26(12-19)39-16-38-25)29(37)34-32-13-20-15-35(24-6-4-3-5-21(20)24)14-18-7-9-22(30)23(31)11-18/h3-13,15,17,27H,14,16H2,1-2H3,(H,33,36)(H,34,37)/b32-13-/t27-/m0/s1
• InChIKey: ZLTXHCUNWSWVSC-QVRODWBRSA-N
• XLogP: 5.63
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 6364275) is N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.

What is the InChIKey of N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZLTXHCUNWSWVSC-QVRODWBRSA-N. The full InChI is InChI=1S/C29H26Cl2N4O4/c1-17(2)27(33-28(36)19-8-10-25-26(12-19)39-16-38-25)29(37)34-32-13-20-15-35(24-6-4-3-5-21(20)24)14-18-7-9-22(30)23(31)11-18/h3-13,15,17,27H,14,16H2,1-2H3,(H,33,36)(H,34,37)/b32-13-/t27-/m0/s1.

What are the key properties of N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 565.46 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6364275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).