sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate

C25H19Cl2FNNaO4 — CID 89444768

IUPACsodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate
SMILESCOCc1cn(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)c2cccc(C(=O)[O-])c12.[Na+]
InChIInChI=1S/C25H20Cl2FNO4.Na/c1-32-13-17-12-29(22-4-2-3-20(24(17)22)25(30)31)11-16-9-18(26)7-8-23(16)33-14-15-5-6-19(27)10-21(15)28;/h2-10,12H,11,13-14H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyPZXLBWAGMWWHML-UHFFFAOYSA-M
MW510.32 g/mol
LogP2.23
Rot. Bonds8

About sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate

sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate (PubChem CID 89444768) has the molecular formula C25H19Cl2FNNaO4 and a molecular weight of 510.32 g/mol. Its IUPAC name is sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate
PubChem CID89444768
Molecular FormulaC25H19Cl2FNNaO4
Molecular Weight510.32 g/mol
Exact Mass509.06
IUPAC Namesodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate
SMILESCOCc1cn(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)c2cccc(C(=O)[O-])c12.[Na+]
InChIInChI=1S/C25H20Cl2FNO4.Na/c1-32-13-17-12-29(22-4-2-3-20(24(17)22)25(30)31)11-16-9-18(26)7-8-23(16)33-14-15-5-6-19(27)10-21(15)28;/h2-10,12H,11,13-14H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyPZXLBWAGMWWHML-UHFFFAOYSA-M
XLogP2.23
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate?
The IUPAC name of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate (CID 89444768) is sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate.
What is the SMILES notation for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate?
The canonical SMILES for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate is COCc1cn(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)c2cccc(C(=O)[O-])c12.[Na+].
What is the InChIKey of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate?
The InChIKey is PZXLBWAGMWWHML-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20Cl2FNO4.Na/c1-32-13-17-12-29(22-4-2-3-20(24(17)22)25(30)31)11-16-9-18(26)7-8-23(16)33-14-15-5-6-19(27)10-21(15)28;/h2-10,12H,11,13-14H2,1H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate?
sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate has a molecular weight of 510.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate is sourced from PubChem (CID 89444768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).