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

C26H22F3N3O5 — CID 70092283

IUPAC7-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)Cn1cc2[nH]c3c(C(=O)O)c(=O)ccc3c2cc1-c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C26H22F3N3O5/c1-13(2)22(24(35)26(27,28)29)31-20(34)12-32-11-17-16(10-18(32)14-6-4-3-5-7-14)15-8-9-19(33)21(25(36)37)23(15)30-17/h3-11,13,22,30H,12H2,1-2H3,(H,31,34)(H,36,37)
InChIKeyWCPPUXKEWCCFJS-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.12
Rot. Bonds7

About 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

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 (PubChem CID 70092283) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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 CID70092283
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name7-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)Cn1cc2[nH]c3c(C(=O)O)c(=O)ccc3c2cc1-c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C26H22F3N3O5/c1-13(2)22(24(35)26(27,28)29)31-20(34)12-32-11-17-16(10-18(32)14-6-4-3-5-7-14)15-8-9-19(33)21(25(36)37)23(15)30-17/h3-11,13,22,30H,12H2,1-2H3,(H,31,34)(H,36,37)
InChIKeyWCPPUXKEWCCFJS-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)Cn1cc2[nH]c3c(C(=O)O)c(=O)ccc3c2cc1-c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WCPPUXKEWCCFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-13(2)22(24(35)26(27,28)29)31-20(34)12-32-11-17-16(10-18(32)14-6-4-3-5-7-14)15-8-9-19(33)21(25(36)37)23(15)30-17/h3-11,13,22,30H,12H2,1-2H3,(H,31,34)(H,36,37).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 70092283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).