methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate

C89H112Cl5IN12O17 — CID 163590435

About methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate

methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate (PubChem CID 163590435) has the molecular formula C89H112Cl5IN12O17 and a molecular weight of 1926.11 g/mol. Its IUPAC name is methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
• PubChem CID: 163590435
• Molecular Formula: C89H112Cl5IN12O17
• Molecular Weight: 1926.11 g/mol
• Exact Mass: 1922.58
• IUPAC Name: methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
• SMILES: C.C.C.C.CCc1nn(C)c(C)c1-c1c(Cl)ccc2c1c(C)c(C(=O)OC)n2CCC(=O)OC.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CCl)nn(C)c3C)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CI)nn(C)c3C)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc21
• InChI: InChI=1S/C22H26ClN3O4.C21H23Cl2N3O4.C21H23ClIN3O4.C21H24ClN3O5.4CH4/c1-7-15-19(13(3)25(4)24-15)20-14(23)8-9-16-18(20)12(2)21(22(28)30-6)26(16)11-10-17(27)29-5;1-11-17-15(26(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(23)19(17)18-12(2)25(3)24-14(18)10-22;1-11-17-15(26(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(22)19(17)18-12(2)25(3)24-14(18)10-23;1-11-17-15(25(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(22)19(17)18-12(2)24(3)23-14(18)10-26;;;;/h8-9H,7,10-11H2,1-6H3;2*6-7H,8-10H2,1-5H3;6-7,26H,8-10H2,1-5H3;4*1H4
• InChIKey: GPCJQVXFLQDDLO-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 321.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.11
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The IUPAC name of methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate (CID 163590435) is methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate.

What is the SMILES notation for methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The canonical SMILES for methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate is C.C.C.C.CCc1nn(C)c(C)c1-c1c(Cl)ccc2c1c(C)c(C(=O)OC)n2CCC(=O)OC.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CCl)nn(C)c3C)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CI)nn(C)c3C)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc21.

What is the InChIKey of methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The InChIKey is GPCJQVXFLQDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4.C21H23Cl2N3O4.C21H23ClIN3O4.C21H24ClN3O5.4CH4/c1-7-15-19(13(3)25(4)24-15)20-14(23)8-9-16-18(20)12(2)21(22(28)30-6)26(16)11-10-17(27)29-5;1-11-17-15(26(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(23)19(17)18-12(2)25(3)24-14(18)10-22;1-11-17-15(26(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(22)19(17)18-12(2)25(3)24-14(18)10-23;1-11-17-15(25(9-8-16(27)29-4)20(11)21(28)30-5)7-6-13(22)19(17)18-12(2)24(3)23-14(18)10-26;;;;/h8-9H,7,10-11H2,1-6H3;2*6-7H,8-10H2,1-5H3;6-7,26H,8-10H2,1-5H3;4*1H4.

What are the key properties of methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate has a molecular weight of 1926.11 g/mol, XLogP of 18.92, 24 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 163590435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).