[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid

C23H19ClF2N5O7P — CID 171619341

IUPAC[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid
SMILESN#Cc1ccc(C(C(O)NCCO)N2C(=O)N/C(=C\c3cn(P(=O)(O)O)c4c(F)c(Cl)ccc34)C2=O)cc1F
InChIInChI=1S/C23H19ClF2N5O7P/c24-15-4-3-14-13(10-30(39(36,37)38)20(14)18(15)26)8-17-22(34)31(23(35)29-17)19(21(33)28-5-6-32)11-1-2-12(9-27)16(25)7-11/h1-4,7-8,10,19,21,28,32-33H,5-6H2,(H,29,35)(H2,36,37,38)/b17-8-
InChIKeyWRLGOXICNISOKD-IUXPMGMMSA-N
MW581.86 g/mol
LogP1.92
Rot. Bonds8

About [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid

[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid (PubChem CID 171619341) has the molecular formula C23H19ClF2N5O7P and a molecular weight of 581.86 g/mol. Its IUPAC name is [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid
PubChem CID171619341
Molecular FormulaC23H19ClF2N5O7P
Molecular Weight581.86 g/mol
Exact Mass581.07
IUPAC Name[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid
SMILESN#Cc1ccc(C(C(O)NCCO)N2C(=O)N/C(=C\c3cn(P(=O)(O)O)c4c(F)c(Cl)ccc34)C2=O)cc1F
InChIInChI=1S/C23H19ClF2N5O7P/c24-15-4-3-14-13(10-30(39(36,37)38)20(14)18(15)26)8-17-22(34)31(23(35)29-17)19(21(33)28-5-6-32)11-1-2-12(9-27)16(25)7-11/h1-4,7-8,10,19,21,28,32-33H,5-6H2,(H,29,35)(H2,36,37,38)/b17-8-
InChIKeyWRLGOXICNISOKD-IUXPMGMMSA-N
XLogP1.92
TPSA188.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.86
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid?
The IUPAC name of [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid (CID 171619341) is [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid.
What is the SMILES notation for [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid?
The canonical SMILES for [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid is N#Cc1ccc(C(C(O)NCCO)N2C(=O)N/C(=C\c3cn(P(=O)(O)O)c4c(F)c(Cl)ccc34)C2=O)cc1F.
What is the InChIKey of [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid?
The InChIKey is WRLGOXICNISOKD-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H19ClF2N5O7P/c24-15-4-3-14-13(10-30(39(36,37)38)20(14)18(15)26)8-17-22(34)31(23(35)29-17)19(21(33)28-5-6-32)11-1-2-12(9-27)16(25)7-11/h1-4,7-8,10,19,21,28,32-33H,5-6H2,(H,29,35)(H2,36,37,38)/b17-8-.
What are the key properties of [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid?
[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid has a molecular weight of 581.86 g/mol, XLogP of 1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid is sourced from PubChem (CID 171619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).