[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium

C21H18FN4O3+ — CID 21212999

IUPAC[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium
SMILESCc1c(/C=C2/NC(=O)NC2=O)c2ccccc2n1C[N+](=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-13-17(10-18-20(27)24-21(28)23-18)16-4-2-3-5-19(16)26(13)12-25(29)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H-,23,24,27,28)/p+1/b18-10+
InChIKeyWKBNBDPDKDTUHV-VCHYOVAHSA-O
MW393.40 g/mol
LogP3.21
Rot. Bonds5

About [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium

[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium (PubChem CID 21212999) has the molecular formula C21H18FN4O3+ and a molecular weight of 393.40 g/mol. Its IUPAC name is [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium.

Molecular Properties

Compound Name[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium
PubChem CID21212999
Molecular FormulaC21H18FN4O3+
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium
SMILESCc1c(/C=C2/NC(=O)NC2=O)c2ccccc2n1C[N+](=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-13-17(10-18-20(27)24-21(28)23-18)16-4-2-3-5-19(16)26(13)12-25(29)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H-,23,24,27,28)/p+1/b18-10+
InChIKeyWKBNBDPDKDTUHV-VCHYOVAHSA-O
XLogP3.21
TPSA83.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium?
The IUPAC name of [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium (CID 21212999) is [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium.
What is the SMILES notation for [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium?
The canonical SMILES for [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium is Cc1c(/C=C2/NC(=O)NC2=O)c2ccccc2n1C[N+](=O)Cc1ccc(F)cc1.
What is the InChIKey of [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium?
The InChIKey is WKBNBDPDKDTUHV-VCHYOVAHSA-O. The full InChI is InChI=1S/C21H17FN4O3/c1-13-17(10-18-20(27)24-21(28)23-18)16-4-2-3-5-19(16)26(13)12-25(29)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H-,23,24,27,28)/p+1/b18-10+.
What are the key properties of [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium?
[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium has a molecular weight of 393.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methylindol-1-yl]methyl-[(4-fluorophenyl)methyl]-oxoazanium is sourced from PubChem (CID 21212999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).