N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine

C29H33FN2O2 — CID 118720780

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine
SMILESCCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33FN2O2/c1-4-31(20-22-12-17-28(33-2)29(19-22)34-3)18-8-7-9-23-21-32(25-15-13-24(30)14-16-25)27-11-6-5-10-26(23)27/h5-6,10-17,19,21H,4,7-9,18,20H2,1-3H3
InChIKeyQRKWVWPQUBNIGQ-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.63
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine (PubChem CID 118720780) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine
PubChem CID118720780
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine
SMILESCCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33FN2O2/c1-4-31(20-22-12-17-28(33-2)29(19-22)34-3)18-8-7-9-23-21-32(25-15-13-24(30)14-16-25)27-11-6-5-10-26(23)27/h5-6,10-17,19,21H,4,7-9,18,20H2,1-3H3
InChIKeyQRKWVWPQUBNIGQ-UHFFFAOYSA-N
XLogP6.63
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.63
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 N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine (CID 118720780) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine is CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine?
The InChIKey is QRKWVWPQUBNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-4-31(20-22-12-17-28(33-2)29(19-22)34-3)18-8-7-9-23-21-32(25-15-13-24(30)14-16-25)27-11-6-5-10-26(23)27/h5-6,10-17,19,21H,4,7-9,18,20H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine has a molecular weight of 460.59 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine is sourced from PubChem (CID 118720780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).