[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane

C25H27N5O3S2 — CID 159370085

About [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane

[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane (PubChem CID 159370085) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane.

Molecular Properties

• Compound Name: [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane
• PubChem CID: 159370085
• Molecular Formula: C25H27N5O3S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.16
• IUPAC Name: [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane
• SMILES: S.S.[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H](C)Cc1c[nH]c2ccc(OC(=O)Nc3ccccc3C#N)cc12
• InChI: InChI=1S/C25H23N5O3.2H2S/c1-16(24(31)30-11-5-8-23(30)27-2)12-18-15-28-22-10-9-19(13-20(18)22)33-25(32)29-21-7-4-3-6-17(21)14-26;;/h3-4,6-7,9-10,13,15-16,23,28H,5,8,11-12H2,1H3,(H,29,32);2*1H2/t16-,23-;;/m0../s1
• InChIKey: LJPYQYKZOLOHNO-WCBUYQNMSA-N
• XLogP: 4.92
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane?

The IUPAC name of [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane (CID 159370085) is [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane.

What is the SMILES notation for [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane?

The canonical SMILES for [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane is S.S.[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H](C)Cc1c[nH]c2ccc(OC(=O)Nc3ccccc3C#N)cc12.

What is the InChIKey of [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane?

The InChIKey is LJPYQYKZOLOHNO-WCBUYQNMSA-N. The full InChI is InChI=1S/C25H23N5O3.2H2S/c1-16(24(31)30-11-5-8-23(30)27-2)12-18-15-28-22-10-9-19(13-20(18)22)33-25(32)29-21-7-4-3-6-17(21)14-26;;/h3-4,6-7,9-10,13,15-16,23,28H,5,8,11-12H2,1H3,(H,29,32);2*1H2/t16-,23-;;/m0../s1.

What are the key properties of [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane?

[3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane has a molecular weight of 509.66 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-3-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-1H-indol-5-yl] N-(2-cyanophenyl)carbamate;sulfane is sourced from PubChem (CID 159370085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).