2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate

C19H23F3N2O3 — CID 135086734

IUPAC2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)COC(=O)n1c(NC(=O)CC(C)C)cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H23F3N2O3/c1-11(2)7-17(25)23-16-8-13-5-6-14(19(20,21)22)9-15(13)24(16)18(26)27-10-12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,23,25)
InChIKeySLMUHZTZCRDDRG-UHFFFAOYSA-N
MW384.40 g/mol
LogP5.29
Rot. Bonds5

About 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate

2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 135086734) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID135086734
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)COC(=O)n1c(NC(=O)CC(C)C)cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H23F3N2O3/c1-11(2)7-17(25)23-16-8-13-5-6-14(19(20,21)22)9-15(13)24(16)18(26)27-10-12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,23,25)
InChIKeySLMUHZTZCRDDRG-UHFFFAOYSA-N
XLogP5.29
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate (CID 135086734) is 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate is CC(C)COC(=O)n1c(NC(=O)CC(C)C)cc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is SLMUHZTZCRDDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-11(2)7-17(25)23-16-8-13-5-6-14(19(20,21)22)9-15(13)24(16)18(26)27-10-12(3)4/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,23,25).
What are the key properties of 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate?
2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 135086734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).