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

C26H24F3N3O4 — CID 10481065

IUPAC2-(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
SMILESCOc1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
InChIInChI=1S/C26H24F3N3O4/c1-14(2)21(24(34)26(27,28)29)30-20(33)13-32-18(15-8-5-4-6-9-15)12-17-16-10-7-11-19(36-3)22(16)31-23(17)25(32)35/h4-12,14,21,31H,13H2,1-3H3,(H,30,33)
InChIKeyKBJRNMYATIOJBN-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.43
Rot. Bonds7

About 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

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 (PubChem CID 10481065) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID10481065
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name2-(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
SMILESCOc1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
InChIInChI=1S/C26H24F3N3O4/c1-14(2)21(24(34)26(27,28)29)30-20(33)13-32-18(15-8-5-4-6-9-15)12-17-16-10-7-11-19(36-3)22(16)31-23(17)25(32)35/h4-12,14,21,31H,13H2,1-3H3,(H,30,33)
InChIKeyKBJRNMYATIOJBN-UHFFFAOYSA-N
XLogP4.43
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(methylsulfamoylamino)-2-oxo-6-phenyl-1-pyridinyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
CID 5289460
N-benzyl-2,2,2-trifluoro-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide
CID 22405599
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
(2,5-dioxopyrrolidin-1-yl)methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 22405483
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
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-[(3-aminophenyl)sulfonylamino]-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 22405460
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide
CID 10414749
2-[3-(2-methyl-1-phenylpropan-2-yl)-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 10746120
2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride
CID 67747658
2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 67883796
1H-imidazol-5-ylmethyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate;2,2,2-trifluoroacetic acid
CID 86749524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12.
What is the InChIKey of 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?
The InChIKey is KBJRNMYATIOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-14(2)21(24(34)26(27,28)29)30-20(33)13-32-18(15-8-5-4-6-9-15)12-17-16-10-7-11-19(36-3)22(16)31-23(17)25(32)35/h4-12,14,21,31H,13H2,1-3H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 499.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10481065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).