[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate

C23H20F6N2O3 — CID 90281040

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate
SMILESCC(=O)N[C@H](C)Cc1cn(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H20F6N2O3/c1-13(30-14(2)32)7-16-11-31(20-6-4-3-5-19(16)20)21(33)34-12-15-8-17(22(24,25)26)10-18(9-15)23(27,28)29/h3-6,8-11,13H,7,12H2,1-2H3,(H,30,32)/t13-/m1/s1
InChIKeySPNUVZOPSXISML-CYBMUJFWSA-N
MW486.41 g/mol
LogP5.93
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate (PubChem CID 90281040) has the molecular formula C23H20F6N2O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate
PubChem CID90281040
Molecular FormulaC23H20F6N2O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate
SMILESCC(=O)N[C@H](C)Cc1cn(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H20F6N2O3/c1-13(30-14(2)32)7-16-11-31(20-6-4-3-5-19(16)20)21(33)34-12-15-8-17(22(24,25)26)10-18(9-15)23(27,28)29/h3-6,8-11,13H,7,12H2,1-2H3,(H,30,32)/t13-/m1/s1
InChIKeySPNUVZOPSXISML-CYBMUJFWSA-N
XLogP5.93
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate (CID 90281040) is [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate is CC(=O)N[C@H](C)Cc1cn(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate?
The InChIKey is SPNUVZOPSXISML-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c1-13(30-14(2)32)7-16-11-31(20-6-4-3-5-19(16)20)21(33)34-12-15-8-17(22(24,25)26)10-18(9-15)23(27,28)29/h3-6,8-11,13H,7,12H2,1-2H3,(H,30,32)/t13-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate is sourced from PubChem (CID 90281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).