N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine

C22H21N3S — CID 3447990

IUPACN-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine
SMILESCSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3S/c1-15-21(18-7-3-4-8-19(18)24-15)22(25-20-9-5-6-14-23-20)16-10-12-17(26-2)13-11-16/h3-14,22,24H,1-2H3,(H,23,25)
InChIKeyBULDSMXGVHSVEQ-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.79
Rot. Bonds5

About N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine

N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine (PubChem CID 3447990) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine
PubChem CID3447990
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC NameN-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine
SMILESCSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N3S/c1-15-21(18-7-3-4-8-19(18)24-15)22(25-20-9-5-6-14-23-20)16-10-12-17(26-2)13-11-16/h3-14,22,24H,1-2H3,(H,23,25)
InChIKeyBULDSMXGVHSVEQ-UHFFFAOYSA-N
XLogP5.79
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine?
The IUPAC name of N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine (CID 3447990) is N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine is CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine?
The InChIKey is BULDSMXGVHSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-15-21(18-7-3-4-8-19(18)24-15)22(25-20-9-5-6-14-23-20)16-10-12-17(26-2)13-11-16/h3-14,22,24H,1-2H3,(H,23,25).
What are the key properties of N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine?
N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine has a molecular weight of 359.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 3447990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).