methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

C34H30F3N5O5 — CID 67610098

IUPACmethyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2nc(-c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n(CC3CCCNC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29N5O3.C2HF3O2/c1-40-32(39)24-12-13-27-29(15-24)37(19-23-5-4-14-34-17-23)31(38)30(35-27)26-20-36(28-7-3-2-6-25(26)28)18-22-10-8-21(16-33)9-11-22;3-2(4,5)1(6)7/h2-3,6-13,15,20,23,34H,4-5,14,17-19H2,1H3;(H,6,7)
InChIKeyJMPYZDSKESZZIJ-UHFFFAOYSA-N
MW645.64 g/mol
LogP5.36
Rot. Bonds6

About methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67610098) has the molecular formula C34H30F3N5O5 and a molecular weight of 645.64 g/mol. Its IUPAC name is methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67610098
Molecular FormulaC34H30F3N5O5
Molecular Weight645.64 g/mol
Exact Mass645.22
IUPAC Namemethyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2nc(-c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n(CC3CCCNC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H29N5O3.C2HF3O2/c1-40-32(39)24-12-13-27-29(15-24)37(19-23-5-4-14-34-17-23)31(38)30(35-27)26-20-36(28-7-3-2-6-25(26)28)18-22-10-8-21(16-33)9-11-22;3-2(4,5)1(6)7/h2-3,6-13,15,20,23,34H,4-5,14,17-19H2,1H3;(H,6,7)
InChIKeyJMPYZDSKESZZIJ-UHFFFAOYSA-N
XLogP5.36
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (CID 67610098) is methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2nc(-c3cn(Cc4ccc(C#N)cc4)c4ccccc34)c(=O)n(CC3CCCNC3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JMPYZDSKESZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3.C2HF3O2/c1-40-32(39)24-12-13-27-29(15-24)37(19-23-5-4-14-34-17-23)31(38)30(35-27)26-20-36(28-7-3-2-6-25(26)28)18-22-10-8-21(16-33)9-11-22;3-2(4,5)1(6)7/h2-3,6-13,15,20,23,34H,4-5,14,17-19H2,1H3;(H,6,7).
What are the key properties of methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 645.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-oxo-4-(piperidin-3-ylmethyl)quinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67610098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).