1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C14H16N2OS — CID 168671071

IUPAC1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2OS/c17-14-6-11(9-18)8-16(14)7-10-1-2-13-12(5-10)3-4-15-13/h1-5,11,15,18H,6-9H2
InChIKeyKUJOJSVVDKGURS-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.45
Rot. Bonds3

About 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671071) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671071
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2OS/c17-14-6-11(9-18)8-16(14)7-10-1-2-13-12(5-10)3-4-15-13/h1-5,11,15,18H,6-9H2
InChIKeyKUJOJSVVDKGURS-UHFFFAOYSA-N
XLogP2.45
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(1H-indol-5-ylmethyl)pyrrolidin-2-one
CID 168688717
4-(azidomethyl)-1-(1H-indol-6-ylmethyl)pyrrolidin-2-one
CID 168657379
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119
1-[2-(1H-indazol-5-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670961
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671135
N-(1H-indol-5-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72851780
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
2-(1H-indol-5-ylmethyl)-1,3,2-dioxazolidine-4,5-dione
CID 140663994
[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682169
4-(chloromethyl)-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168508451
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671071) is 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KUJOJSVVDKGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-14-6-11(9-18)8-16(14)7-10-1-2-13-12(5-10)3-4-15-13/h1-5,11,15,18H,6-9H2.
What are the key properties of 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 260.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).