ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate

C27H32BNO6 — CID 86628826

IUPACethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H32BNO6/c1-8-32-25(31)24-22(16-30)21-15-18(28-34-26(4,5)27(6,7)35-28)9-14-23(21)29(24)19-10-12-20(13-11-19)33-17(2)3/h9-17H,8H2,1-7H3
InChIKeyXPGOCLCSQRZCPF-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate

ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate (PubChem CID 86628826) has the molecular formula C27H32BNO6 and a molecular weight of 477.37 g/mol. Its IUPAC name is ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate
PubChem CID86628826
Molecular FormulaC27H32BNO6
Molecular Weight477.37 g/mol
Exact Mass477.23
IUPAC Nameethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H32BNO6/c1-8-32-25(31)24-22(16-30)21-15-18(28-34-26(4,5)27(6,7)35-28)9-14-23(21)29(24)19-10-12-20(13-11-19)33-17(2)3/h9-17H,8H2,1-7H3
InChIKeyXPGOCLCSQRZCPF-UHFFFAOYSA-N
XLogP4.71
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69239686
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421
ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69242063
ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 67052952
ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 66657717
9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159727962
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate (CID 86628826) is ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate is CCOC(=O)c1c(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate?
The InChIKey is XPGOCLCSQRZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BNO6/c1-8-32-25(31)24-22(16-30)21-15-18(28-34-26(4,5)27(6,7)35-28)9-14-23(21)29(24)19-10-12-20(13-11-19)33-17(2)3/h9-17H,8H2,1-7H3.
What are the key properties of ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate?
ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate has a molecular weight of 477.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-1-(4-propan-2-yloxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate is sourced from PubChem (CID 86628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).