2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide

C22H25F3N4O2 — CID 54759975

IUPAC2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1C
InChIInChI=1S/C22H25F3N4O2/c1-5-29(6-2)11-19(30)28-20-12(3)17(26-13(20)4)10-16-15-8-7-14(22(23,24)25)9-18(15)27-21(16)31/h7-10,26H,5-6,11H2,1-4H3,(H,27,31)(H,28,30)/b16-10-
InChIKeyVTNJRZLBPQDQFG-YBEGLDIGSA-N
MW434.46 g/mol
LogP4.42
Rot. Bonds6

About 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide

2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide (PubChem CID 54759975) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide
PubChem CID54759975
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1C
InChIInChI=1S/C22H25F3N4O2/c1-5-29(6-2)11-19(30)28-20-12(3)17(26-13(20)4)10-16-15-8-7-14(22(23,24)25)9-18(15)27-21(16)31/h7-10,26H,5-6,11H2,1-4H3,(H,27,31)(H,28,30)/b16-10-
InChIKeyVTNJRZLBPQDQFG-YBEGLDIGSA-N
XLogP4.42
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide (CID 54759975) is 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide is CCN(CC)CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1C.
What is the InChIKey of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide?
The InChIKey is VTNJRZLBPQDQFG-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-5-29(6-2)11-19(30)28-20-12(3)17(26-13(20)4)10-16-15-8-7-14(22(23,24)25)9-18(15)27-21(16)31/h7-10,26H,5-6,11H2,1-4H3,(H,27,31)(H,28,30)/b16-10-.
What are the key properties of 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide?
2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[2,4-dimethyl-5-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 54759975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).