1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol

C23H21ClF3N3S — CID 144821384

IUPAC1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol
SMILESCNCc1c[nH]c2cc(Cc3ccc(Cl)cc3C(F)(F)F)ccc12.Sc1cccnc1
InChIInChI=1S/C18H16ClF3N2.C5H5NS/c1-23-9-13-10-24-17-7-11(2-5-15(13)17)6-12-3-4-14(19)8-16(12)18(20,21)22;7-5-2-1-3-6-4-5/h2-5,7-8,10,23-24H,6,9H2,1H3;1-4,7H
InChIKeyWBXCSSUQAKFKAA-UHFFFAOYSA-N
MW463.96 g/mol
LogP6.52
Rot. Bonds4

About 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol

1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol (PubChem CID 144821384) has the molecular formula C23H21ClF3N3S and a molecular weight of 463.96 g/mol. Its IUPAC name is 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol.

Molecular Properties

Compound Name1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol
PubChem CID144821384
Molecular FormulaC23H21ClF3N3S
Molecular Weight463.96 g/mol
Exact Mass463.11
IUPAC Name1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol
SMILESCNCc1c[nH]c2cc(Cc3ccc(Cl)cc3C(F)(F)F)ccc12.Sc1cccnc1
InChIInChI=1S/C18H16ClF3N2.C5H5NS/c1-23-9-13-10-24-17-7-11(2-5-15(13)17)6-12-3-4-14(19)8-16(12)18(20,21)22;7-5-2-1-3-6-4-5/h2-5,7-8,10,23-24H,6,9H2,1H3;1-4,7H
InChIKeyWBXCSSUQAKFKAA-UHFFFAOYSA-N
XLogP6.52
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol?
The IUPAC name of 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol (CID 144821384) is 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol.
What is the SMILES notation for 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol?
The canonical SMILES for 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol is CNCc1c[nH]c2cc(Cc3ccc(Cl)cc3C(F)(F)F)ccc12.Sc1cccnc1.
What is the InChIKey of 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol?
The InChIKey is WBXCSSUQAKFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2.C5H5NS/c1-23-9-13-10-24-17-7-11(2-5-15(13)17)6-12-3-4-14(19)8-16(12)18(20,21)22;7-5-2-1-3-6-4-5/h2-5,7-8,10,23-24H,6,9H2,1H3;1-4,7H.
What are the key properties of 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol?
1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol has a molecular weight of 463.96 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]-N-methylmethanamine;pyridine-3-thiol is sourced from PubChem (CID 144821384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).