[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide

C28H29FIN3O3 — CID 172865180

IUPAC[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)c2c(O)[nH]c3cc(F)ccc23)cc1.[I-]
InChIInChI=1S/C28H28FN3O3.HI/c1-32(2,3)17-19-7-11-22(12-8-19)30-27(20-6-4-5-18(15-20)9-14-25(33)34)26-23-13-10-21(29)16-24(23)31-28(26)35;/h4-8,10-13,15-16H,9,14,17H2,1-3H3,(H2-,30,31,33,34,35);1H
InChIKeyZWWBAWZDGSEDEW-UHFFFAOYSA-N
MW601.46 g/mol
LogP2.41
Rot. Bonds8

About [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide

[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide (PubChem CID 172865180) has the molecular formula C28H29FIN3O3 and a molecular weight of 601.46 g/mol. Its IUPAC name is [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide
PubChem CID172865180
Molecular FormulaC28H29FIN3O3
Molecular Weight601.46 g/mol
Exact Mass601.12
IUPAC Name[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)c2c(O)[nH]c3cc(F)ccc23)cc1.[I-]
InChIInChI=1S/C28H28FN3O3.HI/c1-32(2,3)17-19-7-11-22(12-8-19)30-27(20-6-4-5-18(15-20)9-14-25(33)34)26-23-13-10-21(29)16-24(23)31-28(26)35;/h4-8,10-13,15-16H,9,14,17H2,1-3H3,(H2-,30,31,33,34,35);1H
InChIKeyZWWBAWZDGSEDEW-UHFFFAOYSA-N
XLogP2.41
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid
CID 135530285
sodium 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoate
CID 135937874
3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 135481790
tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 140505416
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
N-(2,2-difluoroethyl)-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
CID 136592440

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide?
The IUPAC name of [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide (CID 172865180) is [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide is C[N+](C)(C)Cc1ccc(/N=C(\c2cccc(CCC(=O)O)c2)c2c(O)[nH]c3cc(F)ccc23)cc1.[I-].
What is the InChIKey of [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide?
The InChIKey is ZWWBAWZDGSEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3.HI/c1-32(2,3)17-19-7-11-22(12-8-19)30-27(20-6-4-5-18(15-20)9-14-25(33)34)26-23-13-10-21(29)16-24(23)31-28(26)35;/h4-8,10-13,15-16H,9,14,17H2,1-3H3,(H2-,30,31,33,34,35);1H.
What are the key properties of [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide?
[4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide has a molecular weight of 601.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(2-carboxyethyl)phenyl]-(6-fluoro-2-hydroxy-1H-indol-3-yl)methylidene]amino]phenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 172865180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).