ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate

C31H32N2O3 — CID 57341669

IUPACethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C31H32N2O3/c1-4-35-30(34)14-9-19-36-23-17-15-22(16-18-23)31(26-20-32(2)28-12-7-5-10-24(26)28)27-21-33(3)29-13-8-6-11-25(27)29/h5-8,10-13,15-18,20-21,31H,4,9,14,19H2,1-3H3
InChIKeyPRNVVJVWXGALEV-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.57
Rot. Bonds9

About ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate

ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate (PubChem CID 57341669) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
PubChem CID57341669
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Nameethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C31H32N2O3/c1-4-35-30(34)14-9-19-36-23-17-15-22(16-18-23)31(26-20-32(2)28-12-7-5-10-24(26)28)27-21-33(3)29-13-8-6-11-25(27)29/h5-8,10-13,15-18,20-21,31H,4,9,14,19H2,1-3H3
InChIKeyPRNVVJVWXGALEV-UHFFFAOYSA-N
XLogP6.57
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
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 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate (CID 57341669) is ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate?
The InChIKey is PRNVVJVWXGALEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-4-35-30(34)14-9-19-36-23-17-15-22(16-18-23)31(26-20-32(2)28-12-7-5-10-24(26)28)27-21-33(3)29-13-8-6-11-25(27)29/h5-8,10-13,15-18,20-21,31H,4,9,14,19H2,1-3H3.
What are the key properties of ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate?
ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate has a molecular weight of 480.61 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate is sourced from PubChem (CID 57341669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).