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

C31H34N2O4 — CID 12019859

IUPAC4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid
SMILESCOc1cc(Cn2c(-c3ccc(OCCCC(=O)O)cc3)cc3ccccc32)ccc1CN1CCCC1
InChIInChI=1S/C31H34N2O4/c1-36-30-19-23(10-11-26(30)22-32-16-4-5-17-32)21-33-28-8-3-2-7-25(28)20-29(33)24-12-14-27(15-13-24)37-18-6-9-31(34)35/h2-3,7-8,10-15,19-20H,4-6,9,16-18,21-22H2,1H3,(H,34,35)
InChIKeyYEDZOBBECGAKIP-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.20
Rot. Bonds11

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

4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid (PubChem CID 12019859) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid
PubChem CID12019859
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid
SMILESCOc1cc(Cn2c(-c3ccc(OCCCC(=O)O)cc3)cc3ccccc32)ccc1CN1CCCC1
InChIInChI=1S/C31H34N2O4/c1-36-30-19-23(10-11-26(30)22-32-16-4-5-17-32)21-33-28-8-3-2-7-25(28)20-29(33)24-12-14-27(15-13-24)37-18-6-9-31(34)35/h2-3,7-8,10-15,19-20H,4-6,9,16-18,21-22H2,1H3,(H,34,35)
InChIKeyYEDZOBBECGAKIP-UHFFFAOYSA-N
XLogP6.20
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.20
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 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid (CID 12019859) is 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid is COc1cc(Cn2c(-c3ccc(OCCCC(=O)O)cc3)cc3ccccc32)ccc1CN1CCCC1.
What is the InChIKey of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid?
The InChIKey is YEDZOBBECGAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-36-30-19-23(10-11-26(30)22-32-16-4-5-17-32)21-33-28-8-3-2-7-25(28)20-29(33)24-12-14-27(15-13-24)37-18-6-9-31(34)35/h2-3,7-8,10-15,19-20H,4-6,9,16-18,21-22H2,1H3,(H,34,35).
What are the key properties of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid?
4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid has a molecular weight of 498.62 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 12019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).