2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C29H31FN2O2 — CID 54753271

IUPAC2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIInChI=1S/C29H31FN2O2/c1-33-28-17-22-13-16-31(19-23(22)18-29(28)34-2)14-5-6-15-32-20-26(21-9-11-24(30)12-10-21)25-7-3-4-8-27(25)32/h3-4,7-12,17-18,20H,5-6,13-16,19H2,1-2H3
InChIKeySAUWBVJOXSKPQX-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.30
Rot. Bonds8

About 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 54753271) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID54753271
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIInChI=1S/C29H31FN2O2/c1-33-28-17-22-13-16-31(19-23(22)18-29(28)34-2)14-5-6-15-32-20-26(21-9-11-24(30)12-10-21)25-7-3-4-8-27(25)32/h3-4,7-12,17-18,20H,5-6,13-16,19H2,1-2H3
InChIKeySAUWBVJOXSKPQX-UHFFFAOYSA-N
XLogP6.30
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 54753271) is 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is SAUWBVJOXSKPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-33-28-17-22-13-16-31(19-23(22)18-29(28)34-2)14-5-6-15-32-20-26(21-9-11-24(30)12-10-21)25-7-3-4-8-27(25)32/h3-4,7-12,17-18,20H,5-6,13-16,19H2,1-2H3.
What are the key properties of 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 458.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 54753271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).