N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine

C28H40N2 — CID 46913832

IUPACN-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine
SMILESCCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21
InChIInChI=1S/C28H40N2/c1-5-8-9-10-11-12-18-30-22-26(21-29(6-2)7-3)27-20-25(16-17-28(27)30)24-15-13-14-23(4)19-24/h13-17,19-20,22H,5-12,18,21H2,1-4H3
InChIKeyCKEAIXVVMPJFFT-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.82
Rot. Bonds12

About N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine

N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine (PubChem CID 46913832) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine
PubChem CID46913832
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC NameN-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine
SMILESCCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21
InChIInChI=1S/C28H40N2/c1-5-8-9-10-11-12-18-30-22-26(21-29(6-2)7-3)27-20-25(16-17-28(27)30)24-15-13-14-23(4)19-24/h13-17,19-20,22H,5-12,18,21H2,1-4H3
InChIKeyCKEAIXVVMPJFFT-UHFFFAOYSA-N
XLogP7.82
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine (CID 46913832) is N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine is CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21.
What is the InChIKey of N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine?
The InChIKey is CKEAIXVVMPJFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-5-8-9-10-11-12-18-30-22-26(21-29(6-2)7-3)27-20-25(16-17-28(27)30)24-15-13-14-23(4)19-24/h13-17,19-20,22H,5-12,18,21H2,1-4H3.
What are the key properties of N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine?
N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine has a molecular weight of 404.64 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[5-(3-methylphenyl)-1-octylindol-3-yl]methyl]ethanamine is sourced from PubChem (CID 46913832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).