methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

C36H40ClN5O5S2 — CID 155257743

About methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (PubChem CID 155257743) has the molecular formula C36H40ClN5O5S2 and a molecular weight of 722.33 g/mol. Its IUPAC name is methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
• PubChem CID: 155257743
• Molecular Formula: C36H40ClN5O5S2
• Molecular Weight: 722.33 g/mol
• Exact Mass: 721.22
• IUPAC Name: methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
• SMILES: COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CSCc4cc(CSc5cc(O)c6c(c5)CCC6)n(C)n4)nn(C)c3C)c(Cl)ccc12
• InChI: InChI=1S/C36H40ClN5O5S2/c1-20-32(33-28(37)12-10-26-27(11-13-31(44)46-5)35(36(45)47-6)40(2)34(26)33)29(39-41(20)3)19-48-17-22-15-23(42(4)38-22)18-49-24-14-21-8-7-9-25(21)30(43)16-24/h10,12,14-16,43H,7-9,11,13,17-19H2,1-6H3
• InChIKey: HFSWNZWAAUHSCT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 113.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.33
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (CID 155257743) is methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CSCc4cc(CSc5cc(O)c6c(c5)CCC6)n(C)n4)nn(C)c3C)c(Cl)ccc12.

What is the InChIKey of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?

The InChIKey is HFSWNZWAAUHSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O5S2/c1-20-32(33-28(37)12-10-26-27(11-13-31(44)46-5)35(36(45)47-6)40(2)34(26)33)29(39-41(20)3)19-48-17-22-15-23(42(4)38-22)18-49-24-14-21-8-7-9-25(21)30(43)16-24/h10,12,14-16,43H,7-9,11,13,17-19H2,1-6H3.

What are the key properties of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?

methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate has a molecular weight of 722.33 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 155257743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).