methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate

C27H26F3N3O5 — CID 70094345

IUPACmethyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
SMILESCOC(=O)c1c(=O)ccc2c1[nH]c1cn(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc12
InChIInChI=1S/C27H26F3N3O5/c1-14(2)23(25(36)27(28,29)30)32-21(35)13-33-12-18-17(11-19(33)15-7-5-4-6-8-15)16-9-10-20(34)22(24(16)31-18)26(37)38-3/h4-12,14,23,25,31,36H,13H2,1-3H3,(H,32,35)
InChIKeyKQMVIJDWKFMRJY-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.00
Rot. Bonds7

About methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate

methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate (PubChem CID 70094345) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
PubChem CID70094345
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Namemethyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
SMILESCOC(=O)c1c(=O)ccc2c1[nH]c1cn(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc12
InChIInChI=1S/C27H26F3N3O5/c1-14(2)23(25(36)27(28,29)30)32-21(35)13-33-12-18-17(11-19(33)15-7-5-4-6-8-15)16-9-10-20(34)22(24(16)31-18)26(37)38-3/h4-12,14,23,25,31,36H,13H2,1-3H3,(H,32,35)
InChIKeyKQMVIJDWKFMRJY-UHFFFAOYSA-N
XLogP4.00
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[2-[Tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
CID 10507986
4-[[2-(3-amino-2-oxo-6-phenylpyridin-1-yl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide
CID 19695824
4-[[2-(3-acetamido-2-oxo-6-phenylpyridin-1-yl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide
CID 19695825
methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 22284440
2-[3-[2,2-bis(hydroxymethyl)propoxycarbonylamino]-2-oxo-6-phenyl-1,2-dihydro-1-pyridyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 22405474
2-[[2-Oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]amino]acetic acid
CID 22405554
7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylic acid
CID 70092283
2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 70093363
methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
CID 70096000
2-(8-formyl-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 88143482
2-(8-formyl-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 88143754
Methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethenyl-1-(2-hydroxypropyl)-4-oxopyridine-2-carboxylate
CID 89056419

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?
The IUPAC name of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate (CID 70094345) is methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate.
What is the SMILES notation for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?
The canonical SMILES for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate is COC(=O)c1c(=O)ccc2c1[nH]c1cn(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c(-c3ccccc3)cc12.
What is the InChIKey of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?
The InChIKey is KQMVIJDWKFMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-14(2)23(25(36)27(28,29)30)32-21(35)13-33-12-18-17(11-19(33)15-7-5-4-6-8-15)16-9-10-20(34)22(24(16)31-18)26(37)38-3/h4-12,14,23,25,31,36H,13H2,1-3H3,(H,32,35).
What are the key properties of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?
methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate is sourced from PubChem (CID 70094345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).