methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate

C27H40ClN3O4Si — CID 169015767

IUPACmethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
SMILESCCc1c(-c2c(Cl)ccc3c(CCCO[Si](C)(C)C(C)(C)C)c(C(=O)OC)n(C)c23)c(CO)nn1C
InChIInChI=1S/C27H40ClN3O4Si/c1-10-21-23(20(16-32)29-31(21)6)22-19(28)14-13-18-17(25(26(33)34-7)30(5)24(18)22)12-11-15-35-36(8,9)27(2,3)4/h13-14,32H,10-12,15-16H2,1-9H3
InChIKeyBRDQMCJRDUTHFM-UHFFFAOYSA-N
MW534.17 g/mol
LogP6.03
Rot. Bonds9

About methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate

methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate (PubChem CID 169015767) has the molecular formula C27H40ClN3O4Si and a molecular weight of 534.17 g/mol. Its IUPAC name is methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
PubChem CID169015767
Molecular FormulaC27H40ClN3O4Si
Molecular Weight534.17 g/mol
Exact Mass533.25
IUPAC Namemethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
SMILESCCc1c(-c2c(Cl)ccc3c(CCCO[Si](C)(C)C(C)(C)C)c(C(=O)OC)n(C)c23)c(CO)nn1C
InChIInChI=1S/C27H40ClN3O4Si/c1-10-21-23(20(16-32)29-31(21)6)22-19(28)14-13-18-17(25(26(33)34-7)30(5)24(18)22)12-11-15-35-36(8,9)27(2,3)4/h13-14,32H,10-12,15-16H2,1-9H3
InChIKeyBRDQMCJRDUTHFM-UHFFFAOYSA-N
XLogP6.03
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.17
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-6-fluoro-1H-indole-2-carboxylate
CID 142591540
methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
CID 171725090
methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[4-(hydroxymethyl)-1-methylpyrazol-5-yl]-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate
CID 169027418
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
CID 168800907
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 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
CID 167678078
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 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
CID 163282802
ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-19-chloro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
CID 160907088
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
ethyl 7-[3-[[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylpyrazol-3-yl]methyl-cyclopropylamino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?
The IUPAC name of 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) is methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate is CCc1c(-c2c(Cl)ccc3c(CCCO[Si](C)(C)C(C)(C)C)c(C(=O)OC)n(C)c23)c(CO)nn1C.
What is the InChIKey of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?
The InChIKey is BRDQMCJRDUTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O4Si/c1-10-21-23(20(16-32)29-31(21)6)22-19(28)14-13-18-17(25(26(33)34-7)30(5)24(18)22)12-11-15-35-36(8,9)27(2,3)4/h13-14,32H,10-12,15-16H2,1-9H3.
What are the key properties of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate?
methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 534.17 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 169015767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).