2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol

C30H42N2O — CID 53248714

IUPAC2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol
SMILESCCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O/c1-9-14-32-15-13-21-22-16-19(10-2)11-12-25(22)31-26(21)27(32)20-17-23(29(3,4)5)28(33)24(18-20)30(6,7)8/h11-12,16-18,27,31,33H,9-10,13-15H2,1-8H3
InChIKeyUZARSBGZNMXMIV-UHFFFAOYSA-N
MW446.68 g/mol
LogP7.39
Rot. Bonds4

About 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol

2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol (PubChem CID 53248714) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol
PubChem CID53248714
Molecular FormulaC30H42N2O
Molecular Weight446.68 g/mol
Exact Mass446.33
IUPAC Name2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol
SMILESCCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O/c1-9-14-32-15-13-21-22-16-19(10-2)11-12-25(22)31-26(21)27(32)20-17-23(29(3,4)5)28(33)24(18-20)30(6,7)8/h11-12,16-18,27,31,33H,9-10,13-15H2,1-8H3
InChIKeyUZARSBGZNMXMIV-UHFFFAOYSA-N
XLogP7.39
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol (CID 53248714) is 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol is CCCN1CCc2c([nH]c3ccc(CC)cc23)C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol?
The InChIKey is UZARSBGZNMXMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O/c1-9-14-32-15-13-21-22-16-19(10-2)11-12-25(22)31-26(21)27(32)20-17-23(29(3,4)5)28(33)24(18-20)30(6,7)8/h11-12,16-18,27,31,33H,9-10,13-15H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol?
2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol has a molecular weight of 446.68 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(6-ethyl-2-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenol is sourced from PubChem (CID 53248714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).