3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C27H29Cl2N5O4 — CID 6069816

About 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 6069816) has the molecular formula C27H29Cl2N5O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 6069816
• Molecular Formula: C27H29Cl2N5O4
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.16
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12
• InChI: InChI=1S/C27H29Cl2N5O4/c1-17(2)25(31-26(36)18-7-8-21(28)22(29)13-18)27(37)32-30-14-19-15-34(23-6-4-3-5-20(19)23)16-24(35)33-9-11-38-12-10-33/h3-8,13-15,17,25H,9-12,16H2,1-2H3,(H,31,36)(H,32,37)/b30-14-
• InChIKey: UANRTDCWYJRXST-CPDSRJINSA-N
• XLogP: 3.71
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.71
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 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 6069816) is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12.

What is the InChIKey of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The InChIKey is UANRTDCWYJRXST-CPDSRJINSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4/c1-17(2)25(31-26(36)18-7-8-21(28)22(29)13-18)27(37)32-30-14-19-15-34(23-6-4-3-5-20(19)23)16-24(35)33-9-11-38-12-10-33/h3-8,13-15,17,25H,9-12,16H2,1-2H3,(H,31,36)(H,32,37)/b30-14-.

What are the key properties of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 558.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6069816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).