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

C31H46ClN3O6Si — CID 169027418

IUPACmethyl 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
SMILESCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(-c3c(CO)cnn3C)c2n1CCOC1CCCCO1
InChIInChI=1S/C31H46ClN3O6Si/c1-31(2,3)42(6,7)41-17-10-11-22-23-13-14-24(32)26(27-21(20-36)19-33-34(27)4)28(23)35(29(22)30(37)38-5)15-18-40-25-12-8-9-16-39-25/h13-14,19,25,36H,8-12,15-18,20H2,1-7H3
InChIKeyDDBNGVBMNWHHHC-UHFFFAOYSA-N
MW620.26 g/mol
LogP6.47
Rot. Bonds12

About 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

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 (PubChem CID 169027418) has the molecular formula C31H46ClN3O6Si and a molecular weight of 620.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID169027418
Molecular FormulaC31H46ClN3O6Si
Molecular Weight620.26 g/mol
Exact Mass619.28
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(-c3c(CO)cnn3C)c2n1CCOC1CCCCO1
InChIInChI=1S/C31H46ClN3O6Si/c1-31(2,3)42(6,7)41-17-10-11-22-23-13-14-24(32)26(27-21(20-36)19-33-34(27)4)28(23)35(29(22)30(37)38-5)15-18-40-25-12-8-9-16-39-25/h13-14,19,25,36H,8-12,15-18,20H2,1-7H3
InChIKeyDDBNGVBMNWHHHC-UHFFFAOYSA-N
XLogP6.47
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.26
LogP ≤ 56.47
H-Bond Donors ≤ 51
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-[2-(oxan-2-yloxy)ethyl]indole-2-carboxylate
CID 162363549
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-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
CID 169015767
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
methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
CID 164874614
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 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-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
CID 163282802
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 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 142591407
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(-c3c(CO)cnn3C)c2n1CCOC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is DDBNGVBMNWHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN3O6Si/c1-31(2,3)42(6,7)41-17-10-11-22-23-13-14-24(32)26(27-21(20-36)19-33-34(27)4)28(23)35(29(22)30(37)38-5)15-18-40-25-12-8-9-16-39-25/h13-14,19,25,36H,8-12,15-18,20H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 620.26 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169027418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).