(1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide

C23H24N4O3S2 — CID 144641291

About (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide

(1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide (PubChem CID 144641291) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide
• PubChem CID: 144641291
• Molecular Formula: C23H24N4O3S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.13
• IUPAC Name: (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide
• SMILES: CNC(=O)C1(S)[C@@H](O)[C@]2(c3c[nH]c4ccccc34)c3ccccc3N[C@@H]2N1C(=O)[C@H](C)S
• InChI: InChI=1S/C23H24N4O3S2/c1-12(31)18(28)27-20-22(14-8-4-6-10-17(14)26-20,19(29)23(27,32)21(30)24-2)15-11-25-16-9-5-3-7-13(15)16/h3-12,19-20,25-26,29,31-32H,1-2H3,(H,24,30)/t12-,19-,20+,22+,23?/m0/s1
• InChIKey: VRJKRPYRJIFRMW-GIZNHSNVSA-N
• XLogP: 2.10
• TPSA: 97.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide?

The IUPAC name of (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide (CID 144641291) is (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide.

What is the SMILES notation for (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide?

The canonical SMILES for (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide is CNC(=O)C1(S)[C@@H](O)[C@]2(c3c[nH]c4ccccc34)c3ccccc3N[C@@H]2N1C(=O)[C@H](C)S.

What is the InChIKey of (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide?

The InChIKey is VRJKRPYRJIFRMW-GIZNHSNVSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-12(31)18(28)27-20-22(14-8-4-6-10-17(14)26-20,19(29)23(27,32)21(30)24-2)15-11-25-16-9-5-3-7-13(15)16/h3-12,19-20,25-26,29,31-32H,1-2H3,(H,24,30)/t12-,19-,20+,22+,23?/m0/s1.

What are the key properties of (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide?

(1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 2.10, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,8bR)-1-hydroxy-8b-(1H-indol-3-yl)-N-methyl-2-sulfanyl-3-[(2S)-2-sulfanylpropanoyl]-3a,4-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxamide is sourced from PubChem (CID 144641291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).