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

C33H36FN3O6 — CID 156512945

IUPACmethyl 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
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(F)c(-c3c(C)nn(C45CC4C5)c3COCc3ccc(OC)cc3)c2n1C
InChIInChI=1S/C33H36FN3O6/c1-19-28(27(37(35-19)33-15-22(33)16-33)18-42-17-21-8-10-23(40-4)11-9-21)29-26(34)13-12-25-24(7-6-14-43-20(2)38)31(32(39)41-5)36(3)30(25)29/h8-13,22H,6-7,14-18H2,1-5H3
InChIKeyQHFIEDDDCGEFCT-UHFFFAOYSA-N
MW589.66 g/mol
LogP5.62
Rot. Bonds12

About 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

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 (PubChem CID 156512945) has the molecular formula C33H36FN3O6 and a molecular weight of 589.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID156512945
Molecular FormulaC33H36FN3O6
Molecular Weight589.66 g/mol
Exact Mass589.26
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(CCCOC(C)=O)c2ccc(F)c(-c3c(C)nn(C45CC4C5)c3COCc3ccc(OC)cc3)c2n1C
InChIInChI=1S/C33H36FN3O6/c1-19-28(27(37(35-19)33-15-22(33)16-33)18-42-17-21-8-10-23(40-4)11-9-21)29-26(34)13-12-25-24(7-6-14-43-20(2)38)31(32(39)41-5)36(3)30(25)29/h8-13,22H,6-7,14-18H2,1-5H3
InChIKeyQHFIEDDDCGEFCT-UHFFFAOYSA-N
XLogP5.62
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
CID 162533063
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
CID 168800907
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-fluoro-3-(3-methoxy-3-oxopropyl)-7-[3-[(4-methoxyphenyl)methoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
CID 162533094
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
methyl 5-[[2-[(4-methoxyphenyl)methoxy]acetyl]amino]-1-methylpyrazole-3-carboxylate
CID 136570895
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625908
(4-methoxyphenyl)methyl 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3656501
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(CCCOC(C)=O)c2ccc(F)c(-c3c(C)nn(C45CC4C5)c3COCc3ccc(OC)cc3)c2n1C.
What is the InChIKey of 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?
The InChIKey is QHFIEDDDCGEFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O6/c1-19-28(27(37(35-19)33-15-22(33)16-33)18-42-17-21-8-10-23(40-4)11-9-21)29-26(34)13-12-25-24(7-6-14-43-20(2)38)31(32(39)41-5)36(3)30(25)29/h8-13,22H,6-7,14-18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 589.66 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156512945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).