(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C22H23BrN2O2 — CID 67692968

IUPAC(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cc(Br)ccc4c3C[C@]2(O)C1
InChIInChI=1S/C22H23BrN2O2/c1-25-8-7-21(14-3-2-4-16(26)9-14)12-20-18(11-22(21,27)13-25)17-6-5-15(23)10-19(17)24-20/h2-6,9-10,24,26-27H,7-8,11-13H2,1H3/t21-,22-/m0/s1
InChIKeyHCQVEJBHSAEYAO-VXKWHMMOSA-N
MW427.34 g/mol
LogP3.74
Rot. Bonds1

About (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67692968) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67692968
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cc(Br)ccc4c3C[C@]2(O)C1
InChIInChI=1S/C22H23BrN2O2/c1-25-8-7-21(14-3-2-4-16(26)9-14)12-20-18(11-22(21,27)13-25)17-6-5-15(23)10-19(17)24-20/h2-6,9-10,24,26-27H,7-8,11-13H2,1H3/t21-,22-/m0/s1
InChIKeyHCQVEJBHSAEYAO-VXKWHMMOSA-N
XLogP3.74
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67692968) is (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is CN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cc(Br)ccc4c3C[C@]2(O)C1.
What is the InChIKey of (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is HCQVEJBHSAEYAO-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-25-8-7-21(14-3-2-4-16(26)9-14)12-20-18(11-22(21,27)13-25)17-6-5-15(23)10-19(17)24-20/h2-6,9-10,24,26-27H,7-8,11-13H2,1H3/t21-,22-/m0/s1.
What are the key properties of (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 427.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67692968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).