N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine

C20H17N3S — CID 165409524

IUPACN-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine
SMILESc1cc(CNSc2ccc(-c3ccc4cc[nH]c4c3)cc2)ccn1
InChIInChI=1S/C20H17N3S/c1-2-18(13-20-17(1)9-12-22-20)16-3-5-19(6-4-16)24-23-14-15-7-10-21-11-8-15/h1-13,22-23H,14H2
InChIKeyPSDIQKLCUBRYLA-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.03
Rot. Bonds5

About N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine

N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine (PubChem CID 165409524) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine
PubChem CID165409524
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC NameN-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine
SMILESc1cc(CNSc2ccc(-c3ccc4cc[nH]c4c3)cc2)ccn1
InChIInChI=1S/C20H17N3S/c1-2-18(13-20-17(1)9-12-22-20)16-3-5-19(6-4-16)24-23-14-15-7-10-21-11-8-15/h1-13,22-23H,14H2
InChIKeyPSDIQKLCUBRYLA-UHFFFAOYSA-N
XLogP5.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine (CID 165409524) is N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine is c1cc(CNSc2ccc(-c3ccc4cc[nH]c4c3)cc2)ccn1.
What is the InChIKey of N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine?
The InChIKey is PSDIQKLCUBRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c1-2-18(13-20-17(1)9-12-22-20)16-3-5-19(6-4-16)24-23-14-15-7-10-21-11-8-15/h1-13,22-23H,14H2.
What are the key properties of N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine?
N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine has a molecular weight of 331.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 165409524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).