2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid

C31H35NO5Si — CID 18354921

IUPAC2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid
SMILESCc1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(C(=O)OC(C)(C)C)c2cccc(C(=O)O)c12
InChIInChI=1S/C31H35NO5Si/c1-21-26-24(28(33)34)19-14-20-25(26)32(29(35)36-30(2,3)4)27(21)37-38(31(5,6)7,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-20H,1-7H3,(H,33,34)
InChIKeyYABZIJMFUWMPBF-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.37
Rot. Bonds5

About 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid

2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid (PubChem CID 18354921) has the molecular formula C31H35NO5Si and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid
PubChem CID18354921
Molecular FormulaC31H35NO5Si
Molecular Weight529.71 g/mol
Exact Mass529.23
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid
SMILESCc1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(C(=O)OC(C)(C)C)c2cccc(C(=O)O)c12
InChIInChI=1S/C31H35NO5Si/c1-21-26-24(28(33)34)19-14-20-25(26)32(29(35)36-30(2,3)4)27(21)37-38(31(5,6)7,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-20H,1-7H3,(H,33,34)
InChIKeyYABZIJMFUWMPBF-UHFFFAOYSA-N
XLogP6.37
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 3-benzyl-2-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 164671045
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid (CID 18354921) is 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid is Cc1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(C(=O)OC(C)(C)C)c2cccc(C(=O)O)c12.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid?
The InChIKey is YABZIJMFUWMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5Si/c1-21-26-24(28(33)34)19-14-20-25(26)32(29(35)36-30(2,3)4)27(21)37-38(31(5,6)7,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-20H,1-7H3,(H,33,34).
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid?
2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid has a molecular weight of 529.71 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid is sourced from PubChem (CID 18354921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).