2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H17F3N4O3 — CID 157489000

IUPAC2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C26H17F3N4O3/c27-26(28,29)15-4-6-17(7-5-15)33-11-9-18(22(23(30)34)25(33)36)14-3-8-19-20(13-16-2-1-10-31-16)24(35)32-21(19)12-14/h1-13,31H,(H2,30,34)(H,32,35)
InChIKeyBXAWTRJMLNCXHL-UHFFFAOYSA-N
MW490.44 g/mol
LogP4.44
Rot. Bonds4

About 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 157489000) has the molecular formula C26H17F3N4O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID157489000
Molecular FormulaC26H17F3N4O3
Molecular Weight490.44 g/mol
Exact Mass490.13
IUPAC Name2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C26H17F3N4O3/c27-26(28,29)15-4-6-17(7-5-15)33-11-9-18(22(23(30)34)25(33)36)14-3-8-19-20(13-16-2-1-10-31-16)24(35)32-21(19)12-14/h1-13,31H,(H2,30,34)(H,32,35)
InChIKeyBXAWTRJMLNCXHL-UHFFFAOYSA-N
XLogP4.44
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 157489000) is 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is NC(=O)c1c(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is BXAWTRJMLNCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O3/c27-26(28,29)15-4-6-17(7-5-15)33-11-9-18(22(23(30)34)25(33)36)14-3-8-19-20(13-16-2-1-10-31-16)24(35)32-21(19)12-14/h1-13,31H,(H2,30,34)(H,32,35).
What are the key properties of 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 157489000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).