4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid

C23H18F2N2O3 — CID 22568441

IUPAC4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-22-7-6-15(19-10-16-8-17(24)18(25)11-20(16)27-19)9-21(22)26-12-13-2-4-14(5-3-13)23(28)29/h2-11,26-27H,12H2,1H3,(H,28,29)
InChIKeyCCEQENPPMIKCOK-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.43
Rot. Bonds6

About 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid

4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid (PubChem CID 22568441) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
PubChem CID22568441
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-22-7-6-15(19-10-16-8-17(24)18(25)11-20(16)27-19)9-21(22)26-12-13-2-4-14(5-3-13)23(28)29/h2-11,26-27H,12H2,1H3,(H,28,29)
InChIKeyCCEQENPPMIKCOK-UHFFFAOYSA-N
XLogP5.43
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
CID 10275328
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate
CID 91235800
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487482
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid?
The IUPAC name of 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid (CID 22568441) is 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid is COc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid?
The InChIKey is CCEQENPPMIKCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-30-22-7-6-15(19-10-16-8-17(24)18(25)11-20(16)27-19)9-21(22)26-12-13-2-4-14(5-3-13)23(28)29/h2-11,26-27H,12H2,1H3,(H,28,29).
What are the key properties of 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid?
4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid has a molecular weight of 408.40 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid is sourced from PubChem (CID 22568441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).