ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate

C23H18F2N2O3 — CID 165179889

IUPACethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1
InChIInChI=1S/C23H18F2N2O3/c1-2-29-23(28)20-13-16-19(10-9-17(24)22(16)27-20)26-14-8-11-21(18(25)12-14)30-15-6-4-3-5-7-15/h3-13,26-27H,2H2,1H3
InChIKeyLNUDWGDCJVMMDM-UHFFFAOYSA-N
MW408.40 g/mol
LogP6.16
Rot. Bonds6

About ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate

ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate (PubChem CID 165179889) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
PubChem CID165179889
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Nameethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1
InChIInChI=1S/C23H18F2N2O3/c1-2-29-23(28)20-13-16-19(10-9-17(24)22(16)27-20)26-14-8-11-21(18(25)12-14)30-15-6-4-3-5-7-15/h3-13,26-27H,2H2,1H3
InChIKeyLNUDWGDCJVMMDM-UHFFFAOYSA-N
XLogP6.16
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid
CID 165179987
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
CID 165180001
ethyl 7-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 19042831
ethyl 6-acetamido-4-(4-fluoro-3-propoxyanilino)-1H-indole-2-carboxylate
CID 165179973
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 6-acetamido-4-[3-(cyclopropylmethoxy)-4-fluoroanilino]-1H-indole-2-carboxylate
CID 165179953
ethyl 2-(hydroxyamino)-5-phenoxybenzoate
CID 90258346
2-O-ethyl 5-O-methyl 8-fluoro-4-oxo-1H-quinoline-2,5-dicarboxylate
CID 58959693

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate (CID 165179889) is ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1.
What is the InChIKey of ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate?
The InChIKey is LNUDWGDCJVMMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-2-29-23(28)20-13-16-19(10-9-17(24)22(16)27-20)26-14-8-11-21(18(25)12-14)30-15-6-4-3-5-7-15/h3-13,26-27H,2H2,1H3.
What are the key properties of ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate?
ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate is sourced from PubChem (CID 165179889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).