6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid

C22H14F2IN3O4 — CID 140561725

IUPAC6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2ccn(C(=O)O)c2c1
InChIInChI=1S/C22H14F2IN3O4/c23-12-7-17(27-16-4-2-13(25)9-15(16)24)20(21(26)29)19(8-12)32-14-3-1-11-5-6-28(22(30)31)18(11)10-14/h1-10,27H,(H2,26,29)(H,30,31)
InChIKeySNLCYTNGKYAACG-UHFFFAOYSA-N
MW549.27 g/mol
LogP5.68
Rot. Bonds5

About 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid

6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid (PubChem CID 140561725) has the molecular formula C22H14F2IN3O4 and a molecular weight of 549.27 g/mol. Its IUPAC name is 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
PubChem CID140561725
Molecular FormulaC22H14F2IN3O4
Molecular Weight549.27 g/mol
Exact Mass549.00
IUPAC Name6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2ccn(C(=O)O)c2c1
InChIInChI=1S/C22H14F2IN3O4/c23-12-7-17(27-16-4-2-13(25)9-15(16)24)20(21(26)29)19(8-12)32-14-3-1-11-5-6-28(22(30)31)18(11)10-14/h1-10,27H,(H2,26,29)(H,30,31)
InChIKeySNLCYTNGKYAACG-UHFFFAOYSA-N
XLogP5.68
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.27
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
CID 127041604
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495
4-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-(methylcarbamoyl)phenoxy]-2-formylbenzoic acid
CID 143881077

Frequently Asked Questions

What is the IUPAC name of 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid?
The IUPAC name of 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid (CID 140561725) is 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid.
What is the SMILES notation for 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid?
The canonical SMILES for 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2ccn(C(=O)O)c2c1.
What is the InChIKey of 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid?
The InChIKey is SNLCYTNGKYAACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2IN3O4/c23-12-7-17(27-16-4-2-13(25)9-15(16)24)20(21(26)29)19(8-12)32-14-3-1-11-5-6-28(22(30)31)18(11)10-14/h1-10,27H,(H2,26,29)(H,30,31).
What are the key properties of 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid?
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid has a molecular weight of 549.27 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid is sourced from PubChem (CID 140561725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).