methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile

C30H22F3N5O2 — CID 118342408

IUPACmethyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile
SMILESCOC(=O)c1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.N#Cc1cccc2cccnc12
InChIInChI=1S/C20H16F3N3O2.C10H6N2/c1-10(2)26(15-7-6-13(21)17(22)18(15)23)19-16(20(27)28-3)12-5-4-11(9-24)8-14(12)25-19;11-7-9-4-1-3-8-5-2-6-12-10(8)9/h4-8,10,25H,1-3H3;1-6H
InChIKeyMSBUMSOKWWIOSL-UHFFFAOYSA-N
MW541.53 g/mol
LogP6.90
Rot. Bonds4

About methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile

methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile (PubChem CID 118342408) has the molecular formula C30H22F3N5O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile.

Molecular Properties

Compound Namemethyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile
PubChem CID118342408
Molecular FormulaC30H22F3N5O2
Molecular Weight541.53 g/mol
Exact Mass541.17
IUPAC Namemethyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile
SMILESCOC(=O)c1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.N#Cc1cccc2cccnc12
InChIInChI=1S/C20H16F3N3O2.C10H6N2/c1-10(2)26(15-7-6-13(21)17(22)18(15)23)19-16(20(27)28-3)12-5-4-11(9-24)8-14(12)25-19;11-7-9-4-1-3-8-5-2-6-12-10(8)9/h4-8,10,25H,1-3H3;1-6H
InChIKeyMSBUMSOKWWIOSL-UHFFFAOYSA-N
XLogP6.90
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
CID 118342648
carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
CID 159512119
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-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
CID 123977825
5H-pyrido[3,2-b]indole-7-carbonitrile
CID 91665984
quinoline-8-carbonitrile;trihydrochloride
CID 141468212
methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
CID 118342481
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
methyl 8-(3-cyano-2-fluorophenyl)naphthalene-2-carboxylate
CID 70227715
methyl 4-cyano-3-(1,6-naphthyridin-8-yl)benzoate
CID 66599680
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 3-cyano-2-fluorobenzoate
CID 91882344

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile?
The IUPAC name of methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile (CID 118342408) is methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile.
What is the SMILES notation for methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile?
The canonical SMILES for methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile is COC(=O)c1c(N(c2ccc(F)c(F)c2F)C(C)C)[nH]c2cc(C#N)ccc12.N#Cc1cccc2cccnc12.
What is the InChIKey of methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile?
The InChIKey is MSBUMSOKWWIOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C10H6N2/c1-10(2)26(15-7-6-13(21)17(22)18(15)23)19-16(20(27)28-3)12-5-4-11(9-24)8-14(12)25-19;11-7-9-4-1-3-8-5-2-6-12-10(8)9/h4-8,10,25H,1-3H3;1-6H.
What are the key properties of methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile?
methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile has a molecular weight of 541.53 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile is sourced from PubChem (CID 118342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).