2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C20H22F3N3O4 — CID 10432526

IUPAC2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C3=O
InChIInChI=1S/C20H22F3N3O4/c1-10(2)16(18(28)20(21,22)23)25-15(27)9-26-7-6-12-13-8-11(30-3)4-5-14(13)24-17(12)19(26)29/h4-5,8,10,16,24H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyQMDOSKPZTDHPNS-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.45
Rot. Bonds6

About 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10432526) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10432526
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C3=O
InChIInChI=1S/C20H22F3N3O4/c1-10(2)16(18(28)20(21,22)23)25-15(27)9-26-7-6-12-13-8-11(30-3)4-5-14(13)24-17(12)19(26)29/h4-5,8,10,16,24H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyQMDOSKPZTDHPNS-UHFFFAOYSA-N
XLogP2.45
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10432526) is 2-(6-methoxy-1-oxo-4,9-dihydro-3H-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-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is COc1ccc2[nH]c3c(c2c1)CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C3=O.
What is the InChIKey of 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is QMDOSKPZTDHPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-10(2)16(18(28)20(21,22)23)25-15(27)9-26-7-6-12-13-8-11(30-3)4-5-14(13)24-17(12)19(26)29/h4-5,8,10,16,24H,6-7,9H2,1-3H3,(H,25,27).
What are the key properties of 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 425.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1-oxo-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10432526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).