ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate

C22H22F3N3O5 — CID 10004682

IUPACethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc12
InChIInChI=1S/C22H22F3N3O5/c1-4-33-21(32)12-5-6-13-14-7-8-28(20(31)18(14)26-15(13)9-12)10-16(29)27-17(11(2)3)19(30)22(23,24)25/h5-9,11,17,26H,4,10H2,1-3H3,(H,27,29)
InChIKeyIQTBXOFPKMPOKO-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.93
Rot. Bonds7

About ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate

ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate (PubChem CID 10004682) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate
PubChem CID10004682
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Nameethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc12
InChIInChI=1S/C22H22F3N3O5/c1-4-33-21(32)12-5-6-13-14-7-8-28(20(31)18(14)26-15(13)9-12)10-16(29)27-17(11(2)3)19(30)22(23,24)25/h5-9,11,17,26H,4,10H2,1-3H3,(H,27,29)
InChIKeyIQTBXOFPKMPOKO-UHFFFAOYSA-N
XLogP2.93
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate?
The IUPAC name of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate (CID 10004682) is ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate.
What is the SMILES notation for ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate?
The canonical SMILES for ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate is CCOC(=O)c1ccc2c(c1)[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc12.
What is the InChIKey of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate?
The InChIKey is IQTBXOFPKMPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-4-33-21(32)12-5-6-13-14-7-8-28(20(31)18(14)26-15(13)9-12)10-16(29)27-17(11(2)3)19(30)22(23,24)25/h5-9,11,17,26H,4,10H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate?
ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 10004682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).