5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol

C23H26N2O2 — CID 165000505

IUPAC5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
SMILESCc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(O)c1C(C)C)=NCC3
InChIInChI=1S/C23H26N2O2/c1-12(2)21-17(23(27)14(4)10-20(21)26)11-19-22-16(7-8-24-19)15-6-5-13(3)9-18(15)25-22/h5-6,9-10,12,25-27H,7-8,11H2,1-4H3
InChIKeyVNSAMHHELYYKEA-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.91
Rot. Bonds3

About 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol

5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol (PubChem CID 165000505) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol.

Molecular Properties

Compound Name5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
PubChem CID165000505
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
SMILESCc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(O)c1C(C)C)=NCC3
InChIInChI=1S/C23H26N2O2/c1-12(2)21-17(23(27)14(4)10-20(21)26)11-19-22-16(7-8-24-19)15-6-5-13(3)9-18(15)25-22/h5-6,9-10,12,25-27H,7-8,11H2,1-4H3
InChIKeyVNSAMHHELYYKEA-UHFFFAOYSA-N
XLogP4.91
TPSA68.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?
The IUPAC name of 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol (CID 165000505) is 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol.
What is the SMILES notation for 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?
The canonical SMILES for 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol is Cc1ccc2c3c([nH]c2c1)C(Cc1c(O)c(C)cc(O)c1C(C)C)=NCC3.
What is the InChIKey of 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?
The InChIKey is VNSAMHHELYYKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-12(2)21-17(23(27)14(4)10-20(21)26)11-19-22-16(7-8-24-19)15-6-5-13(3)9-18(15)25-22/h5-6,9-10,12,25-27H,7-8,11H2,1-4H3.
What are the key properties of 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol?
5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol has a molecular weight of 362.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol is sourced from PubChem (CID 165000505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).