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

C31H36N2O3 — CID 15485949

IUPAC4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol
SMILESCOc1cc(Cn2c(-c3ccc(OCCCCO)cc3)cc3ccccc32)ccc1CN1CCCC1
InChIInChI=1S/C31H36N2O3/c1-35-31-20-24(10-11-27(31)23-32-16-4-5-17-32)22-33-29-9-3-2-8-26(29)21-30(33)25-12-14-28(15-13-25)36-19-7-6-18-34/h2-3,8-15,20-21,34H,4-7,16-19,22-23H2,1H3
InChIKeySTLCUSUSKOKHCB-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.11
Rot. Bonds11

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

4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol (PubChem CID 15485949) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol
PubChem CID15485949
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol
SMILESCOc1cc(Cn2c(-c3ccc(OCCCCO)cc3)cc3ccccc32)ccc1CN1CCCC1
InChIInChI=1S/C31H36N2O3/c1-35-31-20-24(10-11-27(31)23-32-16-4-5-17-32)22-33-29-9-3-2-8-26(29)21-30(33)25-12-14-28(15-13-25)36-19-7-6-18-34/h2-3,8-15,20-21,34H,4-7,16-19,22-23H2,1H3
InChIKeySTLCUSUSKOKHCB-UHFFFAOYSA-N
XLogP6.11
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.11
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]butan-1-ol?
The IUPAC name of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol (CID 15485949) is 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol is COc1cc(Cn2c(-c3ccc(OCCCCO)cc3)cc3ccccc32)ccc1CN1CCCC1.
What is the InChIKey of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol?
The InChIKey is STLCUSUSKOKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-35-31-20-24(10-11-27(31)23-32-16-4-5-17-32)22-33-29-9-3-2-8-26(29)21-30(33)25-12-14-28(15-13-25)36-19-7-6-18-34/h2-3,8-15,20-21,34H,4-7,16-19,22-23H2,1H3.
What are the key properties of 4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol?
4-[4-[1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol has a molecular weight of 484.64 g/mol, XLogP of 6.11, 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]butan-1-ol is sourced from PubChem (CID 15485949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).