ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate

C22H24F3N3O5 — CID 23193437

IUPACethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate
SMILESCCOC(=O)c1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)ccc12
InChIInChI=1S/C22H24F3N3O5/c1-4-33-21(32)14-7-5-6-12-13-8-9-28(20(31)18(13)27-17(12)14)10-15(29)26-16(11(2)3)19(30)22(23,24)25/h5-9,11,16,19,27,30H,4,10H2,1-3H3,(H,26,29)
InChIKeyOXALZOCXPKGMSL-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.72
Rot. Bonds7

About ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate

ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate (PubChem CID 23193437) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate
PubChem CID23193437
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Nameethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate
SMILESCCOC(=O)c1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)ccc12
InChIInChI=1S/C22H24F3N3O5/c1-4-33-21(32)14-7-5-6-12-13-8-9-28(20(31)18(13)27-17(12)14)10-15(29)26-16(11(2)3)19(30)22(23,24)25/h5-9,11,16,19,27,30H,4,10H2,1-3H3,(H,26,29)
InChIKeyOXALZOCXPKGMSL-UHFFFAOYSA-N
XLogP2.72
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide
CID 23193438
2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid
CID 10527442
2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10746338
1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid
CID 10048920
2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 11800517
2-[3-(2,2-dimethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10506940
ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
CID 10722811
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 10556075
methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 10456684
ethyl 9H-pyrido[2,3-b]indole-8-carboxylate
CID 135002978
ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 905569
2-(8-methoxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 10481065

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate?
The IUPAC name of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate (CID 23193437) is ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate.
What is the SMILES notation for ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate?
The canonical SMILES for ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate is CCOC(=O)c1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)ccc12.
What is the InChIKey of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate?
The InChIKey is OXALZOCXPKGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-4-33-21(32)14-7-5-6-12-13-8-9-28(20(31)18(13)27-17(12)14)10-15(29)26-16(11(2)3)19(30)22(23,24)25/h5-9,11,16,19,27,30H,4,10H2,1-3H3,(H,26,29).
What are the key properties of ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate?
ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate is sourced from PubChem (CID 23193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).