methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate

C21H23Cl2N3O4 — CID 168800907

IUPACmethyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CCl)n[nH]c3C)c2n1C
InChIInChI=1S/C21H23Cl2N3O4/c1-11-17(16(10-22)25-24-11)18-15(23)8-7-14-13(6-5-9-30-12(2)27)20(21(28)29-4)26(3)19(14)18/h7-8H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyBKFVLSBOEFBJOM-UHFFFAOYSA-N
MW452.34 g/mol
LogP4.55
Rot. Bonds7

About methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate

methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate (PubChem CID 168800907) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
PubChem CID168800907
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Namemethyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CCl)n[nH]c3C)c2n1C
InChIInChI=1S/C21H23Cl2N3O4/c1-11-17(16(10-22)25-24-11)18-15(23)8-7-14-13(6-5-9-30-12(2)27)20(21(28)29-4)26(3)19(14)18/h7-8H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyBKFVLSBOEFBJOM-UHFFFAOYSA-N
XLogP4.55
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 156503064
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methylsulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 162533101
methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
CID 169015767
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
methyl 3-(3-acetyloxypropyl)-7-[1-(1-bicyclo[1.1.0]butanyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-methylpyrazol-4-yl]-6-fluoro-1-methylindole-2-carboxylate
CID 156512945
methyl 6-chloro-7-ethyl-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 155122690
methyl 6-chloro-7-[1,5-dimethyl-3-[[3-(methylsulfonyloxymethyl)-1-(oxan-2-ylmethyl)pyrazol-5-yl]methoxymethyl]pyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylate
CID 163832073
methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
CID 164874614
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167711911
methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
CID 171725090
18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
CID 142591207
3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane
CID 155691773

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate?
The IUPAC name of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate (CID 168800907) is methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate is COC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CCl)n[nH]c3C)c2n1C.
What is the InChIKey of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate?
The InChIKey is BKFVLSBOEFBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-11-17(16(10-22)25-24-11)18-15(23)8-7-14-13(6-5-9-30-12(2)27)20(21(28)29-4)26(3)19(14)18/h7-8H,5-6,9-10H2,1-4H3,(H,24,25).
What are the key properties of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate?
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 452.34 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 168800907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).