sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate

C27H25FN3NaO3 — CID 135937874

IUPACsodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate
SMILESCN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)[O-])cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.[Na+]
InChIInChI=1S/C27H26FN3O3.Na/c1-31(2)16-18-5-11-21(12-6-18)29-26(19-8-3-17(4-9-19)7-14-24(32)33)25-22-13-10-20(28)15-23(22)30-27(25)34;/h3-6,8-13,15,30,34H,7,14,16H2,1-2H3,(H,32,33);/q;+1/p-1/b29-26+;
InChIKeyRMWFMIJOBZLKEU-XWNIEBHWSA-M
MW481.50 g/mol
LogP0.93
Rot. Bonds8

About sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate

sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate (PubChem CID 135937874) has the molecular formula C27H25FN3NaO3 and a molecular weight of 481.50 g/mol. Its IUPAC name is sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate
PubChem CID135937874
Molecular FormulaC27H25FN3NaO3
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Namesodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate
SMILESCN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)[O-])cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.[Na+]
InChIInChI=1S/C27H26FN3O3.Na/c1-31(2)16-18-5-11-21(12-6-18)29-26(19-8-3-17(4-9-19)7-14-24(32)33)25-22-13-10-20(28)15-23(22)30-27(25)34;/h3-6,8-13,15,30,34H,7,14,16H2,1-2H3,(H,32,33);/q;+1/p-1/b29-26+;
InChIKeyRMWFMIJOBZLKEU-XWNIEBHWSA-M
XLogP0.93
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride
CID 135885079
3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 135481790
3-[4-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 135530285
tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 140505416
N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
CID 136592440
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide
CID 172865180
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide
CID 135618663
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate?
The IUPAC name of sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate (CID 135937874) is sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate.
What is the SMILES notation for sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate?
The canonical SMILES for sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate is CN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)[O-])cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.[Na+].
What is the InChIKey of sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate?
The InChIKey is RMWFMIJOBZLKEU-XWNIEBHWSA-M. The full InChI is InChI=1S/C27H26FN3O3.Na/c1-31(2)16-18-5-11-21(12-6-18)29-26(19-8-3-17(4-9-19)7-14-24(32)33)25-22-13-10-20(28)15-23(22)30-27(25)34;/h3-6,8-13,15,30,34H,7,14,16H2,1-2H3,(H,32,33);/q;+1/p-1/b29-26+;.
What are the key properties of sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate?
sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate has a molecular weight of 481.50 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 135937874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).