1-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

C26H22F3N3O5 — CID 10391720

IUPAC1-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
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c([nH]c3c(C(=O)O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H22F3N3O5/c1-13(2)20(23(34)26(27,28)29)30-19(33)12-32-18(14-7-4-3-5-8-14)11-17-15-9-6-10-16(25(36)37)21(15)31-22(17)24(32)35/h3-11,13,20,31H,12H2,1-2H3,(H,30,33)(H,36,37)
InChIKeyFCBFPNPEVQNLIG-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.12
Rot. Bonds7

About 1-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

1-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 (PubChem CID 10391720) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-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.

Molecular Properties

Compound Name1-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
PubChem CID10391720
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name1-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
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c([nH]c3c(C(=O)O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H22F3N3O5/c1-13(2)20(23(34)26(27,28)29)30-19(33)12-32-18(14-7-4-3-5-8-14)11-17-15-9-6-10-16(25(36)37)21(15)31-22(17)24(32)35/h3-11,13,20,31H,12H2,1-2H3,(H,30,33)(H,36,37)
InChIKeyFCBFPNPEVQNLIG-UHFFFAOYSA-N
XLogP4.12
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-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?
The IUPAC name of 1-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 10391720) is 1-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.
What is the SMILES notation for 1-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?
The canonical SMILES for 1-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 is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c([nH]c3c(C(=O)O)cccc32)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 1-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?
The InChIKey is FCBFPNPEVQNLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-13(2)20(23(34)26(27,28)29)30-19(33)12-32-18(14-7-4-3-5-8-14)11-17-15-9-6-10-16(25(36)37)21(15)31-22(17)24(32)35/h3-11,13,20,31H,12H2,1-2H3,(H,30,33)(H,36,37).
What are the key properties of 1-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?
1-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 has a molecular weight of 513.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-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 is sourced from PubChem (CID 10391720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).