methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate

C20H17BrFN3O2 — CID 118342430

IUPACmethyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17BrFN3O2/c1-11(2)25(13-5-7-15(21)16(22)9-13)19-18(20(26)27-3)14-6-4-12(10-23)8-17(14)24-19/h4-9,11,24H,1-3H3
InChIKeyINYQOUVLSZPHIS-UHFFFAOYSA-N
MW430.28 g/mol
LogP5.27
Rot. Bonds4

About methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate

methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate (PubChem CID 118342430) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate
PubChem CID118342430
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Namemethyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17BrFN3O2/c1-11(2)25(13-5-7-15(21)16(22)9-13)19-18(20(26)27-3)14-6-4-12(10-23)8-17(14)24-19/h4-9,11,24H,1-3H3
InChIKeyINYQOUVLSZPHIS-UHFFFAOYSA-N
XLogP5.27
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate with MolForge

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Related Compounds

2-Substituted indole-3-carboxylate, 27f
CID 44158012
2-Substituted indole-3-carboxylate, 27h
CID 44158013
2-Substituted indole-3-carboxylate, 27d
CID 44158011
ethyl 2-[(1-phenylethyl)amino]-1H-indole-3-carboxylate
CID 11645226
2-Substituted indole-3-carboxylate, 27e
CID 44157559
2-Substituted indole-3-carboxylate, 27g
CID 44157630
ethyl 2-amino-5-bromo-1H-indole-3-carboxylate
CID 46854353
Ethyl 1-methyl-2-(1-phenylethylamino)indole-3-carboxylate
CID 44413543
methyl 2-[(1-phenylethyl)amino]-1H-indole-3-carboxylate
CID 11623481
methyl 2-(4-fluoro-N-methylanilino)-1H-indole-3-carboxylate
CID 71573464
methyl 2-[N-methyl-4-(trifluoromethyl)anilino]-1H-indole-3-carboxylate
CID 71574147
methyl 2-(4-fluoroanilino)-1H-indole-3-carboxylate
CID 139219452

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate (CID 118342430) is methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate is COC(=O)c1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12.
What is the InChIKey of methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate?
The InChIKey is INYQOUVLSZPHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c1-11(2)25(13-5-7-15(21)16(22)9-13)19-18(20(26)27-3)14-6-4-12(10-23)8-17(14)24-19/h4-9,11,24H,1-3H3.
What are the key properties of methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate?
methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate has a molecular weight of 430.28 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-6-cyano-1H-indole-3-carboxylate is sourced from PubChem (CID 118342430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).