[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C₁₈H₁₄Cl₂N₂O₃ — CID 8606733

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 8606733) has the molecular formula C₁₈H₁₄Cl₂N₂O₃ and a molecular weight of 377.23 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
• PubChem CID: 8606733
• Molecular Formula: C₁₈H₁₄Cl₂N₂O₃
• Molecular Weight: 377.23 g/mol
• Exact Mass: 376.04
• IUPAC Name: [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
• SMILES: C[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C18H14Cl2N2O3/c1-10(17(23)22-16-8-11(19)6-7-14(16)20)25-18(24)13-9-21-15-5-3-2-4-12(13)15/h2-10,21H,1H3,(H,22,23)/t10-/m0/s1
• InChIKey: HEJLBTZEXRLSSA-JTQLQIEISA-N
• XLogP: 4.66
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.23
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?

The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 8606733) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?

The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is C[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?

The InChIKey is HEJLBTZEXRLSSA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-10(17(23)22-16-8-11(19)6-7-14(16)20)25-18(24)13-9-21-15-5-3-2-4-12(13)15/h2-10,21H,1H3,(H,22,23)/t10-/m0/s1.

What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 8606733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8606733 — identifiers, structure, computed properties (public domain)

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