5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide

C20H19FN6O2 — CID 5329110

IUPAC5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1ccnn1
InChIInChI=1S/C20H19FN6O2/c1-11-17(10-15-14-9-13(21)3-4-16(14)25-19(15)28)24-12(2)18(11)20(29)22-5-7-27-8-6-23-26-27/h3-4,6,8-10,24H,5,7H2,1-2H3,(H,22,29)(H,25,28)/b15-10-
InChIKeyGBLFVKOVMVPIQF-GDNBJRDFSA-N
MW394.41 g/mol
LogP2.28
Rot. Bonds5

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 5329110) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID5329110
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1ccnn1
InChIInChI=1S/C20H19FN6O2/c1-11-17(10-15-14-9-13(21)3-4-16(14)25-19(15)28)24-12(2)18(11)20(29)22-5-7-27-8-6-23-26-27/h3-4,6,8-10,24H,5,7H2,1-2H3,(H,22,29)(H,25,28)/b15-10-
InChIKeyGBLFVKOVMVPIQF-GDNBJRDFSA-N
XLogP2.28
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 5329110) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1ccnn1.
What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is GBLFVKOVMVPIQF-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-17(10-15-14-9-13(21)3-4-16(14)25-19(15)28)24-12(2)18(11)20(29)22-5-7-27-8-6-23-26-27/h3-4,6,8-10,24H,5,7H2,1-2H3,(H,22,29)(H,25,28)/b15-10-.
What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 5329110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).