2-tert-butyl-3-pentyl-1H-indole

C17H25N — CID 121472314

IUPAC2-tert-butyl-3-pentyl-1H-indole
SMILESCCCCCc1c(C(C)(C)C)[nH]c2ccccc12
InChIInChI=1S/C17H25N/c1-5-6-7-11-14-13-10-8-9-12-15(13)18-16(14)17(2,3)4/h8-10,12,18H,5-7,11H2,1-4H3
InChIKeyNMWIQFQBEJBQBA-UHFFFAOYSA-N
MW243.39 g/mol
LogP5.20
Rot. Bonds4

About 2-tert-butyl-3-pentyl-1H-indole

2-tert-butyl-3-pentyl-1H-indole (PubChem CID 121472314) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-tert-butyl-3-pentyl-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-3-pentyl-1H-indole
PubChem CID121472314
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name2-tert-butyl-3-pentyl-1H-indole
SMILESCCCCCc1c(C(C)(C)C)[nH]c2ccccc12
InChIInChI=1S/C17H25N/c1-5-6-7-11-14-13-10-8-9-12-15(13)18-16(14)17(2,3)4/h8-10,12,18H,5-7,11H2,1-4H3
InChIKeyNMWIQFQBEJBQBA-UHFFFAOYSA-N
XLogP5.20
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-tert-butyl-3-pentyl-1H-indole?
The IUPAC name of 2-tert-butyl-3-pentyl-1H-indole (CID 121472314) is 2-tert-butyl-3-pentyl-1H-indole.
What is the SMILES notation for 2-tert-butyl-3-pentyl-1H-indole?
The canonical SMILES for 2-tert-butyl-3-pentyl-1H-indole is CCCCCc1c(C(C)(C)C)[nH]c2ccccc12.
What is the InChIKey of 2-tert-butyl-3-pentyl-1H-indole?
The InChIKey is NMWIQFQBEJBQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-5-6-7-11-14-13-10-8-9-12-15(13)18-16(14)17(2,3)4/h8-10,12,18H,5-7,11H2,1-4H3.
What are the key properties of 2-tert-butyl-3-pentyl-1H-indole?
2-tert-butyl-3-pentyl-1H-indole has a molecular weight of 243.39 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-pentyl-1H-indole is sourced from PubChem (CID 121472314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).