[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C23H20ClF3N4O2 — CID 41084902

IUPAC[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H20ClF3N4O2/c1-3-12(2)11-33-22(32)18-19-21(30-17-7-5-4-6-16(17)29-19)31(20(18)28)13-8-9-15(24)14(10-13)23(25,26)27/h4-10,12H,3,11,28H2,1-2H3/t12-/m0/s1
InChIKeyMHKIEUSFTMJVPA-LBPRGKRZSA-N
MW476.89 g/mol
LogP6.03
Rot. Bonds5

About [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 41084902) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID41084902
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H20ClF3N4O2/c1-3-12(2)11-33-22(32)18-19-21(30-17-7-5-4-6-16(17)29-19)31(20(18)28)13-8-9-15(24)14(10-13)23(25,26)27/h4-10,12H,3,11,28H2,1-2H3/t12-/m0/s1
InChIKeyMHKIEUSFTMJVPA-LBPRGKRZSA-N
XLogP6.03
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 41084902) is [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nc3ccccc3nc12.
What is the InChIKey of [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is MHKIEUSFTMJVPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-3-12(2)11-33-22(32)18-19-21(30-17-7-5-4-6-16(17)29-19)31(20(18)28)13-8-9-15(24)14(10-13)23(25,26)27/h4-10,12H,3,11,28H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 476.89 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 41084902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).