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

C23H30N2 — CID 4312932

IUPAC4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccccc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN
InChIInChI=1S/C23H30N2/c1-16-9-5-6-10-18(16)22-19(11-7-8-14-24)20-15-17(23(2,3)4)12-13-21(20)25-22/h5-6,9-10,12-13,15,25H,7-8,11,14,24H2,1-4H3
InChIKeyITIMELNXHUWOOM-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.72
Rot. Bonds5

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

4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4312932) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4312932
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccccc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN
InChIInChI=1S/C23H30N2/c1-16-9-5-6-10-18(16)22-19(11-7-8-14-24)20-15-17(23(2,3)4)12-13-21(20)25-22/h5-6,9-10,12-13,15,25H,7-8,11,14,24H2,1-4H3
InChIKeyITIMELNXHUWOOM-UHFFFAOYSA-N
XLogP5.72
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine (CID 4312932) is 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1ccccc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CCCCN.
What is the InChIKey of 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ITIMELNXHUWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2/c1-16-9-5-6-10-18(16)22-19(11-7-8-14-24)20-15-17(23(2,3)4)12-13-21(20)25-22/h5-6,9-10,12-13,15,25H,7-8,11,14,24H2,1-4H3.
What are the key properties of 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 334.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4312932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).