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

C29H34ClN5O5S — CID 162533101

IUPACmethyl 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
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CSCc4cc(CO)n(C)n4)nn4c3CCC4)c2n1C
InChIInChI=1S/C29H34ClN5O5S/c1-17(37)40-12-6-7-20-21-9-10-22(30)25(27(21)33(2)28(20)29(38)39-4)26-23(32-35-11-5-8-24(26)35)16-41-15-18-13-19(14-36)34(3)31-18/h9-10,13,36H,5-8,11-12,14-16H2,1-4H3
InChIKeyZBVJXOZDFULGQH-UHFFFAOYSA-N
MW600.14 g/mol
LogP4.58
Rot. Bonds11

About 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

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 (PubChem CID 162533101) has the molecular formula C29H34ClN5O5S and a molecular weight of 600.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162533101
Molecular FormulaC29H34ClN5O5S
Molecular Weight600.14 g/mol
Exact Mass599.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CSCc4cc(CO)n(C)n4)nn4c3CCC4)c2n1C
InChIInChI=1S/C29H34ClN5O5S/c1-17(37)40-12-6-7-20-21-9-10-22(30)25(27(21)33(2)28(20)29(38)39-4)26-23(32-35-11-5-8-24(26)35)16-41-15-18-13-19(14-36)34(3)31-18/h9-10,13,36H,5-8,11-12,14-16H2,1-4H3
InChIKeyZBVJXOZDFULGQH-UHFFFAOYSA-N
XLogP4.58
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 164761865
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-hydroxypropyl)-1-methylindole-2-carboxylate
CID 155257744
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
CID 168800907
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
methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162533059
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
methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162363584
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
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 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 155257737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CSCc4cc(CO)n(C)n4)nn4c3CCC4)c2n1C.
What is the InChIKey of 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?
The InChIKey is ZBVJXOZDFULGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5S/c1-17(37)40-12-6-7-20-21-9-10-22(30)25(27(21)33(2)28(20)29(38)39-4)26-23(32-35-11-5-8-24(26)35)16-41-15-18-13-19(14-36)34(3)31-18/h9-10,13,36H,5-8,11-12,14-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 600.14 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162533101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).