2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol

C18H28N2O2 — CID 118041662

IUPAC2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol
SMILESCC(C)(O)OCCCn1c(C(C)(C)C)cc2cc(N)ccc21
InChIInChI=1S/C18H28N2O2/c1-17(2,3)16-12-13-11-14(19)7-8-15(13)20(16)9-6-10-22-18(4,5)21/h7-8,11-12,21H,6,9-10,19H2,1-5H3
InChIKeyBLURQQUMBDMILI-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.66
Rot. Bonds5

About 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol

2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol (PubChem CID 118041662) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol.

Molecular Properties

Compound Name2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol
PubChem CID118041662
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol
SMILESCC(C)(O)OCCCn1c(C(C)(C)C)cc2cc(N)ccc21
InChIInChI=1S/C18H28N2O2/c1-17(2,3)16-12-13-11-14(19)7-8-15(13)20(16)9-6-10-22-18(4,5)21/h7-8,11-12,21H,6,9-10,19H2,1-5H3
InChIKeyBLURQQUMBDMILI-UHFFFAOYSA-N
XLogP3.66
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol?
The IUPAC name of 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol (CID 118041662) is 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol.
What is the SMILES notation for 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol?
The canonical SMILES for 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol is CC(C)(O)OCCCn1c(C(C)(C)C)cc2cc(N)ccc21.
What is the InChIKey of 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol?
The InChIKey is BLURQQUMBDMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2,3)16-12-13-11-14(19)7-8-15(13)20(16)9-6-10-22-18(4,5)21/h7-8,11-12,21H,6,9-10,19H2,1-5H3.
What are the key properties of 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol?
2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol has a molecular weight of 304.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-2-tert-butylindol-1-yl)propoxy]propan-2-ol is sourced from PubChem (CID 118041662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).