3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol

C22H22F3N5S — CID 144821362

IUPAC3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol
SMILESCNCc1c[nH]c2cc(Nc3ccc(C(F)(F)F)nc3C)ccc12.Sc1cccnc1
InChIInChI=1S/C17H17F3N4.C5H5NS/c1-10-14(5-6-16(23-10)17(18,19)20)24-12-3-4-13-11(8-21-2)9-22-15(13)7-12;7-5-2-1-3-6-4-5/h3-7,9,21-22,24H,8H2,1-2H3;1-4,7H
InChIKeyNLEMCKKDPQVMIF-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.72
Rot. Bonds4

About 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol

3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol (PubChem CID 144821362) has the molecular formula C22H22F3N5S and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol
PubChem CID144821362
Molecular FormulaC22H22F3N5S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC Name3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol
SMILESCNCc1c[nH]c2cc(Nc3ccc(C(F)(F)F)nc3C)ccc12.Sc1cccnc1
InChIInChI=1S/C17H17F3N4.C5H5NS/c1-10-14(5-6-16(23-10)17(18,19)20)24-12-3-4-13-11(8-21-2)9-22-15(13)7-12;7-5-2-1-3-6-4-5/h3-7,9,21-22,24H,8H2,1-2H3;1-4,7H
InChIKeyNLEMCKKDPQVMIF-UHFFFAOYSA-N
XLogP5.72
TPSA65.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol with MolForge

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Related Compounds

N-(6-methoxy-2-methyl-3-pyridinyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
CID 144821388
N-(2-fluoro-6-methyl-3-pyridinyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
CID 144821489
N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
CID 144821354
1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol
CID 144821384
N-[2-chloro-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1H-indol-6-amine
CID 134357306
3-(methylaminomethyl)-N-(2,4,6-trifluorophenyl)-1H-indol-6-amine
CID 134357602
N-methyl-1-(6-methyl-1H-indol-3-yl)methanamine
CID 68579797
3-(methylaminomethyl)-1-pyridin-3-ylsulfanyl-N-[3-(trifluoromethyl)-4-pyridinyl]indol-6-amine
CID 134357512
N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
CID 134357455
[3-(methylaminomethyl)-1H-indol-6-yl]methanamine
CID 117178238
1-[6-[(2,3-difluoro-4-methylphenyl)methyl]-1H-indol-3-yl]-N-methylmethanamine
CID 134357248
6-methyl-3-(pyridin-3-yloxymethyl)-1H-indole
CID 117185687

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol?
The IUPAC name of 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol (CID 144821362) is 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol.
What is the SMILES notation for 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol?
The canonical SMILES for 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol is CNCc1c[nH]c2cc(Nc3ccc(C(F)(F)F)nc3C)ccc12.Sc1cccnc1.
What is the InChIKey of 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol?
The InChIKey is NLEMCKKDPQVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4.C5H5NS/c1-10-14(5-6-16(23-10)17(18,19)20)24-12-3-4-13-11(8-21-2)9-22-15(13)7-12;7-5-2-1-3-6-4-5/h3-7,9,21-22,24H,8H2,1-2H3;1-4,7H.
What are the key properties of 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol?
3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol has a molecular weight of 445.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-indol-6-amine;pyridine-3-thiol is sourced from PubChem (CID 144821362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).