2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole

C33H29ClN4O2S2 — CID 59632109

About 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole

2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole (PubChem CID 59632109) has the molecular formula C33H29ClN4O2S2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole.

Molecular Properties

• Compound Name: 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
• PubChem CID: 59632109
• Molecular Formula: C33H29ClN4O2S2
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.14
• IUPAC Name: 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCC4c4cc5ccccc5[nH]4)nn3-c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C33H29ClN4O2S2/c1-42(39,40)25-10-6-9-23(18-25)32-15-16-33(41-32)31-20-24(36-38(31)29-13-5-3-11-26(29)34)21-37-17-7-14-30(37)28-19-22-8-2-4-12-27(22)35-28/h2-6,8-13,15-16,18-20,30,35H,7,14,17,21H2,1H3
• InChIKey: NGJWSLFTEYVGQN-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?

The IUPAC name of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole (CID 59632109) is 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole.

What is the SMILES notation for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?

The canonical SMILES for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCC4c4cc5ccccc5[nH]4)nn3-c3ccccc3Cl)s2)c1.

What is the InChIKey of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?

The InChIKey is NGJWSLFTEYVGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O2S2/c1-42(39,40)25-10-6-9-23(18-25)32-15-16-33(41-32)31-20-24(36-38(31)29-13-5-3-11-26(29)34)21-37-17-7-14-30(37)28-19-22-8-2-4-12-27(22)35-28/h2-6,8-13,15-16,18-20,30,35H,7,14,17,21H2,1H3.

What are the key properties of 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole?

2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole has a molecular weight of 613.21 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole is sourced from PubChem (CID 59632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).