N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

C25H21N3OS — CID 154632639

IUPACN-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCSc1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C25H21N3OS/c1-30-20-11-9-18(10-12-20)29-19-6-4-5-17(13-19)15-26-25-14-22-21-7-2-3-8-23(21)28-24(22)16-27-25/h2-14,16,28H,15H2,1H3,(H,26,27)
InChIKeyMCEJLACFRXVMIJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.84
Rot. Bonds6

About N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632639) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632639
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC NameN-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCSc1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C25H21N3OS/c1-30-20-11-9-18(10-12-20)29-19-6-4-5-17(13-19)15-26-25-14-22-21-7-2-3-8-23(21)28-24(22)16-27-25/h2-14,16,28H,15H2,1H3,(H,26,27)
InChIKeyMCEJLACFRXVMIJ-UHFFFAOYSA-N
XLogP6.84
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 154632639) is N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is CSc1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1.
What is the InChIKey of N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is MCEJLACFRXVMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-30-20-11-9-18(10-12-20)29-19-6-4-5-17(13-19)15-26-25-14-22-21-7-2-3-8-23(21)28-24(22)16-27-25/h2-14,16,28H,15H2,1H3,(H,26,27).
What are the key properties of N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 411.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).