(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

C21H23N3O3S2 — CID 41081379

About (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 41081379) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
• PubChem CID: 41081379
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
• SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1
• InChI: InChI=1S/C21H23N3O3S2/c1-14-20(17-7-3-4-8-18(17)23-14)21(25)15(2)28-19-10-9-16(13-22-19)29(26,27)24-11-5-6-12-24/h3-4,7-10,13,15,23H,5-6,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: SRLFYIDCGXEOFV-HNNXBMFYSA-N
• XLogP: 4.02
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (CID 41081379) is (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

What is the SMILES notation for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1.

What is the InChIKey of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?

The InChIKey is SRLFYIDCGXEOFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-20(17-7-3-4-8-18(17)23-14)21(25)15(2)28-19-10-9-16(13-22-19)29(26,27)24-11-5-6-12-24/h3-4,7-10,13,15,23H,5-6,11-12H2,1-2H3/t15-/m0/s1.

What are the key properties of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 41081379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).