N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine

C31H37FN2O2 — CID 155635089

IUPACN-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1ccccc1OC)n2Cc1ccc(CCNCCC)cc1
InChIInChI=1S/C31H37FN2O2/c1-4-6-20-36-25-15-16-28-27(21-25)30(32)31(26-9-7-8-10-29(26)35-3)34(28)22-24-13-11-23(12-14-24)17-19-33-18-5-2/h7-16,21,33H,4-6,17-20,22H2,1-3H3
InChIKeyFYCCXDXSMCGVIT-UHFFFAOYSA-N
MW488.65 g/mol
LogP7.23
Rot. Bonds13

About N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine

N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine (PubChem CID 155635089) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
PubChem CID155635089
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC NameN-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCCCCOc1ccc2c(c1)c(F)c(-c1ccccc1OC)n2Cc1ccc(CCNCCC)cc1
InChIInChI=1S/C31H37FN2O2/c1-4-6-20-36-25-15-16-28-27(21-25)30(32)31(26-9-7-8-10-29(26)35-3)34(28)22-24-13-11-23(12-14-24)17-19-33-18-5-2/h7-16,21,33H,4-6,17-20,22H2,1-3H3
InChIKeyFYCCXDXSMCGVIT-UHFFFAOYSA-N
XLogP7.23
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 57.23
H-Bond Donors ≤ 51
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-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine (CID 155635089) is N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine is CCCCOc1ccc2c(c1)c(F)c(-c1ccccc1OC)n2Cc1ccc(CCNCCC)cc1.
What is the InChIKey of N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine?
The InChIKey is FYCCXDXSMCGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-4-6-20-36-25-15-16-28-27(21-25)30(32)31(26-9-7-8-10-29(26)35-3)34(28)22-24-13-11-23(12-14-24)17-19-33-18-5-2/h7-16,21,33H,4-6,17-20,22H2,1-3H3.
What are the key properties of N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine?
N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 488.65 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 155635089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).