N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine

C19H21N3S — CID 168940660

IUPACN-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
SMILESCNSc1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H21N3S/c1-20-23-15-8-9-19(22-10-4-5-11-22)16(13-15)18-12-14-6-2-3-7-17(14)21-18/h2-3,6-9,12-13,20-21H,4-5,10-11H2,1H3
InChIKeyDIYHUDPZAJKKNB-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.66
Rot. Bonds4

About N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine

N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine (PubChem CID 168940660) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
PubChem CID168940660
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC NameN-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
SMILESCNSc1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H21N3S/c1-20-23-15-8-9-19(22-10-4-5-11-22)16(13-15)18-12-14-6-2-3-7-17(14)21-18/h2-3,6-9,12-13,20-21H,4-5,10-11H2,1H3
InChIKeyDIYHUDPZAJKKNB-UHFFFAOYSA-N
XLogP4.66
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.66
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-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine?
The IUPAC name of N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine (CID 168940660) is N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine?
The canonical SMILES for N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine is CNSc1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine?
The InChIKey is DIYHUDPZAJKKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-20-23-15-8-9-19(22-10-4-5-11-22)16(13-15)18-12-14-6-2-3-7-17(14)21-18/h2-3,6-9,12-13,20-21H,4-5,10-11H2,1H3.
What are the key properties of N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine?
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine has a molecular weight of 323.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine is sourced from PubChem (CID 168940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).