2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate

C30H40BrFN6O2 — CID 166940387

About 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 166940387) has the molecular formula C30H40BrFN6O2 and a molecular weight of 615.59 g/mol. Its IUPAC name is 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
• PubChem CID: 166940387
• Molecular Formula: C30H40BrFN6O2
• Molecular Weight: 615.59 g/mol
• Exact Mass: 614.24
• IUPAC Name: 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
• SMILES: CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNCc2cccc(Br)c2)CC1
• InChI: InChI=1S/C30H40BrFN6O2/c1-20(2)19-40-30(39)29-28(25-15-24(32)6-7-27(25)36-29)26(33)18-38(34)17-21-8-11-37(12-9-21)13-10-35-16-22-4-3-5-23(31)14-22/h3-7,14-15,18,20-21,35-36H,8-13,16-17,19,33-34H2,1-2H3/b26-18-
• InChIKey: UEHMULJBMCKXDK-ITYLOYPMSA-N
• XLogP: 4.82
• TPSA: 112.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?

The IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate (CID 166940387) is 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNCc2cccc(Br)c2)CC1.

What is the InChIKey of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?

The InChIKey is UEHMULJBMCKXDK-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H40BrFN6O2/c1-20(2)19-40-30(39)29-28(25-15-24(32)6-7-27(25)36-29)26(33)18-38(34)17-21-8-11-37(12-9-21)13-10-35-16-22-4-3-5-23(31)14-22/h3-7,14-15,18,20-21,35-36H,8-13,16-17,19,33-34H2,1-2H3/b26-18-.

What are the key properties of 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?

2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 615.59 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 166940387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).