4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine

C23H30N2O — CID 5131394

IUPAC4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1
InChIInChI=1S/C23H30N2O/c1-23(2,3)17-10-13-21-20(15-17)19(7-5-6-14-24)22(25-21)16-8-11-18(26-4)12-9-16/h8-13,15,25H,5-7,14,24H2,1-4H3
InChIKeyKZVSQFFTYPPNRB-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.42
Rot. Bonds6

About 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine

4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5131394) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5131394
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1
InChIInChI=1S/C23H30N2O/c1-23(2,3)17-10-13-21-20(15-17)19(7-5-6-14-24)22(25-21)16-8-11-18(26-4)12-9-16/h8-13,15,25H,5-7,14,24H2,1-4H3
InChIKeyKZVSQFFTYPPNRB-UHFFFAOYSA-N
XLogP5.42
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
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 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 5131394) is 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3ccc(C(C)(C)C)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is KZVSQFFTYPPNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-23(2,3)17-10-13-21-20(15-17)19(7-5-6-14-24)22(25-21)16-8-11-18(26-4)12-9-16/h8-13,15,25H,5-7,14,24H2,1-4H3.
What are the key properties of 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 350.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5131394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).