ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate

C29H31NO4 — CID 70294420

IUPACethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate
SMILESCCCCOc1ccc(Cn2cc(CC(=O)OCC)c3ccc(-c4cccc(O)c4)cc32)cc1
InChIInChI=1S/C29H31NO4/c1-3-5-15-34-26-12-9-21(10-13-26)19-30-20-24(18-29(32)33-4-2)27-14-11-23(17-28(27)30)22-7-6-8-25(31)16-22/h6-14,16-17,20,31H,3-5,15,18-19H2,1-2H3
InChIKeyRLZWJOKWUPJXDP-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.35
Rot. Bonds10

About ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate

ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate (PubChem CID 70294420) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate
PubChem CID70294420
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Nameethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate
SMILESCCCCOc1ccc(Cn2cc(CC(=O)OCC)c3ccc(-c4cccc(O)c4)cc32)cc1
InChIInChI=1S/C29H31NO4/c1-3-5-15-34-26-12-9-21(10-13-26)19-30-20-24(18-29(32)33-4-2)27-14-11-23(17-28(27)30)22-7-6-8-25(31)16-22/h6-14,16-17,20,31H,3-5,15,18-19H2,1-2H3
InChIKeyRLZWJOKWUPJXDP-UHFFFAOYSA-N
XLogP6.35
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate (CID 70294420) is ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate is CCCCOc1ccc(Cn2cc(CC(=O)OCC)c3ccc(-c4cccc(O)c4)cc32)cc1.
What is the InChIKey of ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate?
The InChIKey is RLZWJOKWUPJXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-3-5-15-34-26-12-9-21(10-13-26)19-30-20-24(18-29(32)33-4-2)27-14-11-23(17-28(27)30)22-7-6-8-25(31)16-22/h6-14,16-17,20,31H,3-5,15,18-19H2,1-2H3.
What are the key properties of ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate?
ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate has a molecular weight of 457.57 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-butoxyphenyl)methyl]-6-(3-hydroxyphenyl)indol-3-yl]acetate is sourced from PubChem (CID 70294420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).