[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

C₂₁H₁₉BrN₂O₄ — CID 97185800

About [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 97185800) has the molecular formula C₂₁H₁₉BrN₂O₄ and a molecular weight of 443.30 g/mol. Its IUPAC name is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
• PubChem CID: 97185800
• Molecular Formula: C₂₁H₁₉BrN₂O₄
• Molecular Weight: 443.30 g/mol
• Exact Mass: 442.05
• IUPAC Name: [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
• SMILES: C[C@@H](OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N[C@@H]1CCOc2ccccc21
• InChI: InChI=1S/C21H19BrN2O4/c1-12(20(25)24-16-10-11-27-17-9-5-3-6-13(16)17)28-21(26)19-18(22)14-7-2-4-8-15(14)23-19/h2-9,12,16,23H,10-11H2,1H3,(H,24,25)/t12-,16-/m1/s1
• InChIKey: JBMUVXNFUQWZNR-MLGOLLRUSA-N
• XLogP: 4.12
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.30
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?

The IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (CID 97185800) is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.

What is the SMILES notation for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?

The canonical SMILES for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is C[C@@H](OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N[C@@H]1CCOc2ccccc21.

What is the InChIKey of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?

The InChIKey is JBMUVXNFUQWZNR-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-12(20(25)24-16-10-11-27-17-9-5-3-6-13(16)17)28-21(26)19-18(22)14-7-2-4-8-15(14)23-19/h2-9,12,16,23H,10-11H2,1H3,(H,24,25)/t12-,16-/m1/s1.

What are the key properties of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 97185800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 97185800 — identifiers, structure, computed properties (public domain)

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