5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane

C40H37Cl3F2N12O6 — CID 165087595

IUPAC5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
SMILESC.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(-c2cn(C)c3ccc(Cl)cc23)n1.Cn1cc(-c2ncnc(Cl)n2)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClFN6O3.C12H8Cl2N4.C7H7FN2O3.2CH4/c1-26-8-12(11-5-10(20)3-4-15(11)26)18-22-9-23-19(25-18)24-14-7-16(27(28)29)13(21)6-17(14)30-2;1-18-5-9(11-15-6-16-12(14)17-11)8-4-7(13)2-3-10(8)18;1-13-7-2-4(8)6(10(11)12)3-5(7)9;;/h3-9H,1-2H3,(H,22,23,24,25);2-6H,1H3;2-3H,9H2,1H3;2*1H4
InChIKeyWDOGVJAQPROBNF-UHFFFAOYSA-N
MW926.17 g/mol
LogP10.42
Rot. Bonds8

About 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane

5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane (PubChem CID 165087595) has the molecular formula C40H37Cl3F2N12O6 and a molecular weight of 926.17 g/mol. Its IUPAC name is 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane.

Molecular Properties

Compound Name5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
PubChem CID165087595
Molecular FormulaC40H37Cl3F2N12O6
Molecular Weight926.17 g/mol
Exact Mass924.20
IUPAC Name5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
SMILESC.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(-c2cn(C)c3ccc(Cl)cc23)n1.Cn1cc(-c2ncnc(Cl)n2)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClFN6O3.C12H8Cl2N4.C7H7FN2O3.2CH4/c1-26-8-12(11-5-10(20)3-4-15(11)26)18-22-9-23-19(25-18)24-14-7-16(27(28)29)13(21)6-17(14)30-2;1-18-5-9(11-15-6-16-12(14)17-11)8-4-7(13)2-3-10(8)18;1-13-7-2-4(8)6(10(11)12)3-5(7)9;;/h3-9H,1-2H3,(H,22,23,24,25);2-6H,1H3;2-3H,9H2,1H3;2*1H4
InChIKeyWDOGVJAQPROBNF-UHFFFAOYSA-N
XLogP10.42
TPSA229.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.17
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
CID 167684047
4-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane;oxolane
CID 164961067
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(9-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile;methane
CID 157267991
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
(5Z,7Z)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-3-methyl-6-(1-methylindol-3-yl)-3,4-dihydroazocin-2-amine
CID 145075080
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
CID 165079893

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane?
The IUPAC name of 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane (CID 165087595) is 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane.
What is the SMILES notation for 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane?
The canonical SMILES for 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane is C.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(-c2cn(C)c3ccc(Cl)cc23)n1.Cn1cc(-c2ncnc(Cl)n2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane?
The InChIKey is WDOGVJAQPROBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O3.C12H8Cl2N4.C7H7FN2O3.2CH4/c1-26-8-12(11-5-10(20)3-4-15(11)26)18-22-9-23-19(25-18)24-14-7-16(27(28)29)13(21)6-17(14)30-2;1-18-5-9(11-15-6-16-12(14)17-11)8-4-7(13)2-3-10(8)18;1-13-7-2-4(8)6(10(11)12)3-5(7)9;;/h3-9H,1-2H3,(H,22,23,24,25);2-6H,1H3;2-3H,9H2,1H3;2*1H4.
What are the key properties of 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane?
5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane has a molecular weight of 926.17 g/mol, XLogP of 10.42, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane is sourced from PubChem (CID 165087595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).