methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate

C32H36N2O4 — CID 15485945

IUPACmethyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cc3ccccc3n2Cc2ccc(CN3CCCC3)c(OC)c2)cc1
InChIInChI=1S/C32H36N2O4/c1-36-31-20-24(11-12-27(31)23-33-17-5-6-18-33)22-34-29-9-4-3-8-26(29)21-30(34)25-13-15-28(16-14-25)38-19-7-10-32(35)37-2/h3-4,8-9,11-16,20-21H,5-7,10,17-19,22-23H2,1-2H3
InChIKeyRTJVSWWFXOXZBF-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.29
Rot. Bonds11

About methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate

methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate (PubChem CID 15485945) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate
PubChem CID15485945
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Namemethyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2cc3ccccc3n2Cc2ccc(CN3CCCC3)c(OC)c2)cc1
InChIInChI=1S/C32H36N2O4/c1-36-31-20-24(11-12-27(31)23-33-17-5-6-18-33)22-34-29-9-4-3-8-26(29)21-30(34)25-13-15-28(16-14-25)38-19-7-10-32(35)37-2/h3-4,8-9,11-16,20-21H,5-7,10,17-19,22-23H2,1-2H3
InChIKeyRTJVSWWFXOXZBF-UHFFFAOYSA-N
XLogP6.29
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate (CID 15485945) is methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2cc3ccccc3n2Cc2ccc(CN3CCCC3)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate?
The InChIKey is RTJVSWWFXOXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-36-31-20-24(11-12-27(31)23-33-17-5-6-18-33)22-34-29-9-4-3-8-26(29)21-30(34)25-13-15-28(16-14-25)38-19-7-10-32(35)37-2/h3-4,8-9,11-16,20-21H,5-7,10,17-19,22-23H2,1-2H3.
What are the key properties of methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate?
methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate has a molecular weight of 512.65 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoate is sourced from PubChem (CID 15485945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).