ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate

C26H23NO4 — CID 156746202

IUPACethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C26H23NO4/c1-2-30-26(29)25-22(17-28)21-13-7-8-14-23(21)27(25)16-20-12-6-9-15-24(20)31-18-19-10-4-3-5-11-19/h3-15,17H,2,16,18H2,1H3
InChIKeyWRMKYTNTVYWPLZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.26
Rot. Bonds8

About ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate

ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate (PubChem CID 156746202) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
PubChem CID156746202
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C26H23NO4/c1-2-30-26(29)25-22(17-28)21-13-7-8-14-23(21)27(25)16-20-12-6-9-15-24(20)31-18-19-10-4-3-5-11-19/h3-15,17H,2,16,18H2,1H3
InChIKeyWRMKYTNTVYWPLZ-UHFFFAOYSA-N
XLogP5.26
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate (CID 156746202) is ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate is CCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1OCc1ccccc1.
What is the InChIKey of ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate?
The InChIKey is WRMKYTNTVYWPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-30-26(29)25-22(17-28)21-13-7-8-14-23(21)27(25)16-20-12-6-9-15-24(20)31-18-19-10-4-3-5-11-19/h3-15,17H,2,16,18H2,1H3.
What are the key properties of ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate?
ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 156746202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).