2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol

C27H36N2O — CID 53248711

IUPAC2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O/c1-8-16-9-10-22-19(13-16)18-11-12-28-23(24(18)29-22)17-14-20(26(2,3)4)25(30)21(15-17)27(5,6)7/h9-10,13-15,23,28-30H,8,11-12H2,1-7H3
InChIKeyWOEYXUARYGYRCP-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.27
Rot. Bonds2

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

2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol (PubChem CID 53248711) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
PubChem CID53248711
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O/c1-8-16-9-10-22-19(13-16)18-11-12-28-23(24(18)29-22)17-14-20(26(2,3)4)25(30)21(15-17)27(5,6)7/h9-10,13-15,23,28-30H,8,11-12H2,1-7H3
InChIKeyWOEYXUARYGYRCP-UHFFFAOYSA-N
XLogP6.27
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.27
H-Bond Donors ≤ 53
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-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol (CID 53248711) is 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol is CCc1ccc2[nH]c3c(c2c1)CCNC3c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The InChIKey is WOEYXUARYGYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-8-16-9-10-22-19(13-16)18-11-12-28-23(24(18)29-22)17-14-20(26(2,3)4)25(30)21(15-17)27(5,6)7/h9-10,13-15,23,28-30H,8,11-12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol has a molecular weight of 404.60 g/mol, XLogP of 6.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol is sourced from PubChem (CID 53248711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).