ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate

C30H38BrN3O3S — CID 141464453

About ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate (PubChem CID 141464453) has the molecular formula C30H38BrN3O3S and a molecular weight of 600.62 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
• PubChem CID: 141464453
• Molecular Formula: C30H38BrN3O3S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 599.18
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CSc2ccc(C(C)C)cc2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12
• InChI: InChI=1S/C30H38BrN3O3S/c1-5-37-30(36)28-26(18-38-22-10-6-20(7-11-22)19(2)3)34(21-8-9-21)25-16-24(31)29(35)23(27(25)28)17-33-14-12-32(4)13-15-33/h6-7,10-11,16,19,21,35H,5,8-9,12-15,17-18H2,1-4H3
• InChIKey: KMJZVVVUPCDCRZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate (CID 141464453) is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(C(C)C)cc2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate?

The InChIKey is KMJZVVVUPCDCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O3S/c1-5-37-30(36)28-26(18-38-22-10-6-20(7-11-22)19(2)3)34(21-8-9-21)25-16-24(31)29(35)23(27(25)28)17-33-14-12-32(4)13-15-33/h6-7,10-11,16,19,21,35H,5,8-9,12-15,17-18H2,1-4H3.

What are the key properties of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate has a molecular weight of 600.62 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 141464453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).