methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate

C27H32ClN5O4S — CID 163958709

About methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate

methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate (PubChem CID 163958709) has the molecular formula C27H32ClN5O4S and a molecular weight of 558.10 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
• PubChem CID: 163958709
• Molecular Formula: C27H32ClN5O4S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.19
• IUPAC Name: methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
• SMILES: CCc1cc(CSCc2nn(C)c(C)c2-c2c(Cl)ccc3c2cc(C(=O)OC)n3CCC(=O)OC)nn1C
• InChI: InChI=1S/C27H32ClN5O4S/c1-7-18-12-17(29-32(18)4)14-38-15-21-25(16(2)31(3)30-21)26-19-13-23(27(35)37-6)33(11-10-24(34)36-5)22(19)9-8-20(26)28/h8-9,12-13H,7,10-11,14-15H2,1-6H3
• InChIKey: HGUXMPYBENNXIA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?

The IUPAC name of methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate (CID 163958709) is methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate.

What is the SMILES notation for methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?

The canonical SMILES for methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate is CCc1cc(CSCc2nn(C)c(C)c2-c2c(Cl)ccc3c2cc(C(=O)OC)n3CCC(=O)OC)nn1C.

What is the InChIKey of methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?

The InChIKey is HGUXMPYBENNXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4S/c1-7-18-12-17(29-32(18)4)14-38-15-21-25(16(2)31(3)30-21)26-19-13-23(27(35)37-6)33(11-10-24(34)36-5)22(19)9-8-20(26)28/h8-9,12-13H,7,10-11,14-15H2,1-6H3.

What are the key properties of methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?

methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate is sourced from PubChem (CID 163958709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).