carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile

C20H16F3N3O2 — CID 159512119

IUPACcarbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C19H16F3N3.CO2/c1-10(2)25(16-7-6-14(20)17(21)18(16)22)19-11(3)13-5-4-12(9-23)8-15(13)24-19;2-1-3/h4-8,10,24H,1-3H3;
InChIKeyMASSREZNRGOHEE-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.73
Rot. Bonds3

About carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile

carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile (PubChem CID 159512119) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Namecarbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
PubChem CID159512119
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Namecarbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C19H16F3N3.CO2/c1-10(2)25(16-7-6-14(20)17(21)18(16)22)19-11(3)13-5-4-12(9-23)8-15(13)24-19;2-1-3/h4-8,10,24H,1-3H3;
InChIKeyMASSREZNRGOHEE-UHFFFAOYSA-N
XLogP4.73
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
CID 159105800
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-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
CID 118342584
methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
CID 118342648
carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
CID 160982876
2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
CID 126652186
2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile
CID 126652192
9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile
CID 178050450
methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
CID 123977825
4-fluoro-3-methylbenzonitrile
CID 2779180
5-fluoro-2-oxo-1H-quinoline-7-carbonitrile
CID 141163132
3-ethyl-2-methyl-1H-indole-6-carbonitrile
CID 143660635

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile?
The IUPAC name of carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile (CID 159512119) is carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile.
What is the SMILES notation for carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile?
The canonical SMILES for carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile is Cc1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O.
What is the InChIKey of carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile?
The InChIKey is MASSREZNRGOHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3.CO2/c1-10(2)25(16-7-6-14(20)17(21)18(16)22)19-11(3)13-5-4-12(9-23)8-15(13)24-19;2-1-3/h4-8,10,24H,1-3H3;.
What are the key properties of carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile?
carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile has a molecular weight of 387.36 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile is sourced from PubChem (CID 159512119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).