N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol

C23H25BrN4S — CID 144821354

IUPACN-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
SMILESCCc1cc(Br)ccc1Nc1ccc2c(CNC)c[nH]c2c1.Sc1cccnc1
InChIInChI=1S/C18H20BrN3.C5H5NS/c1-3-12-8-14(19)4-7-17(12)22-15-5-6-16-13(10-20-2)11-21-18(16)9-15;7-5-2-1-3-6-4-5/h4-9,11,20-22H,3,10H2,1-2H3;1-4,7H
InChIKeyKSEZOYFEYYSXPW-UHFFFAOYSA-N
MW469.45 g/mol
LogP6.33
Rot. Bonds5

About N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol

N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol (PubChem CID 144821354) has the molecular formula C23H25BrN4S and a molecular weight of 469.45 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
PubChem CID144821354
Molecular FormulaC23H25BrN4S
Molecular Weight469.45 g/mol
Exact Mass468.10
IUPAC NameN-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol
SMILESCCc1cc(Br)ccc1Nc1ccc2c(CNC)c[nH]c2c1.Sc1cccnc1
InChIInChI=1S/C18H20BrN3.C5H5NS/c1-3-12-8-14(19)4-7-17(12)22-15-5-6-16-13(10-20-2)11-21-18(16)9-15;7-5-2-1-3-6-4-5/h4-9,11,20-22H,3,10H2,1-2H3;1-4,7H
InChIKeyKSEZOYFEYYSXPW-UHFFFAOYSA-N
XLogP6.33
TPSA52.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol (CID 144821354) is N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol is CCc1cc(Br)ccc1Nc1ccc2c(CNC)c[nH]c2c1.Sc1cccnc1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol?
The InChIKey is KSEZOYFEYYSXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3.C5H5NS/c1-3-12-8-14(19)4-7-17(12)22-15-5-6-16-13(10-20-2)11-21-18(16)9-15;7-5-2-1-3-6-4-5/h4-9,11,20-22H,3,10H2,1-2H3;1-4,7H.
What are the key properties of N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol?
N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol has a molecular weight of 469.45 g/mol, XLogP of 6.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-3-(methylaminomethyl)-1H-indol-6-amine;pyridine-3-thiol is sourced from PubChem (CID 144821354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).