4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid

C17H15FIN2O2+ — CID 71210840

IUPAC4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc2c(c1F)CC=[N+]2C
InChIInChI=1S/C17H14FIN2O2/c1-9-7-10(19)3-4-13(9)20-16-12(17(22)23)8-14-11(15(16)18)5-6-21(14)2/h3-4,6-8,20H,5H2,1-2H3/p+1
InChIKeyFYFNLMFZGPQCQW-UHFFFAOYSA-O
MW425.22 g/mol
LogP4.08
Rot. Bonds3

About 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid

4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid (PubChem CID 71210840) has the molecular formula C17H15FIN2O2+ and a molecular weight of 425.22 g/mol. Its IUPAC name is 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
PubChem CID71210840
Molecular FormulaC17H15FIN2O2+
Molecular Weight425.22 g/mol
Exact Mass425.02
IUPAC Name4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc2c(c1F)CC=[N+]2C
InChIInChI=1S/C17H14FIN2O2/c1-9-7-10(19)3-4-13(9)20-16-12(17(22)23)8-14-11(15(16)18)5-6-21(14)2/h3-4,6-8,20H,5H2,1-2H3/p+1
InChIKeyFYFNLMFZGPQCQW-UHFFFAOYSA-O
XLogP4.08
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
CID 22244041
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
3,4-difluoro-5-[[(1S)-2-hydroxycyclohexyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 87903696
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
3,4-difluoro-5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243974
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid
CID 22243986
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
5-[3-(cyclohexylamino)propylcarbamoyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243942

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The IUPAC name of 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid (CID 71210840) is 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The canonical SMILES for 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc2c(c1F)CC=[N+]2C.
What is the InChIKey of 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid?
The InChIKey is FYFNLMFZGPQCQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14FIN2O2/c1-9-7-10(19)3-4-13(9)20-16-12(17(22)23)8-14-11(15(16)18)5-6-21(14)2/h3-4,6-8,20H,5H2,1-2H3/p+1.
What are the key properties of 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid?
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid has a molecular weight of 425.22 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid is sourced from PubChem (CID 71210840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).