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

C20H17FIN3O2 — CID 118342648

IUPACmethyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(I)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17FIN3O2/c1-11(2)25(13-5-7-16(22)15(21)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
InChIKeyGKCVCROXIIMERR-UHFFFAOYSA-N
MW477.28 g/mol
LogP5.12
Rot. Bonds4

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

methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate (PubChem CID 118342648) has the molecular formula C20H17FIN3O2 and a molecular weight of 477.28 g/mol. Its IUPAC name is methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
PubChem CID118342648
Molecular FormulaC20H17FIN3O2
Molecular Weight477.28 g/mol
Exact Mass477.03
IUPAC Namemethyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(I)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17FIN3O2/c1-11(2)25(13-5-7-16(22)15(21)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
InChIKeyGKCVCROXIIMERR-UHFFFAOYSA-N
XLogP5.12
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
CID 123977825
methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile
CID 118342408
methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
CID 118342481
2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
CID 159105800
methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
CID 118342584
methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate
CID 140776501
carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
CID 159512119
3-fluoro-4-iodobenzonitrile
CID 24721521
2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
CID 126652186
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
CID 160982876
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate (CID 118342648) is methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate is COC(=O)c1c(N(c2ccc(I)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12.
What is the InChIKey of methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate?
The InChIKey is GKCVCROXIIMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIN3O2/c1-11(2)25(13-5-7-16(22)15(21)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 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate?
methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate has a molecular weight of 477.28 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate is sourced from PubChem (CID 118342648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).