9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C24H25BrN2O2 — CID 19435322

IUPAC9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4ccc(Br)cc4c3CC2(O)C1
InChIInChI=1S/C24H25BrN2O2/c1-2-9-27-10-8-23(16-4-3-5-18(28)11-16)14-22-20(13-24(23,29)15-27)19-12-17(25)6-7-21(19)26-22/h2-7,11-12,26,28-29H,1,8-10,13-15H2
InChIKeyMEPMPHZUNXBFHV-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.30
Rot. Bonds3

About 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435322) has the molecular formula C24H25BrN2O2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435322
Molecular FormulaC24H25BrN2O2
Molecular Weight453.38 g/mol
Exact Mass452.11
IUPAC Name9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4ccc(Br)cc4c3CC2(O)C1
InChIInChI=1S/C24H25BrN2O2/c1-2-9-27-10-8-23(16-4-3-5-18(28)11-16)14-22-20(13-24(23,29)15-27)19-12-17(25)6-7-21(19)26-22/h2-7,11-12,26,28-29H,1,8-10,13-15H2
InChIKeyMEPMPHZUNXBFHV-UHFFFAOYSA-N
XLogP4.30
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435322) is 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is C=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4ccc(Br)cc4c3CC2(O)C1.
What is the InChIKey of 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is MEPMPHZUNXBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O2/c1-2-9-27-10-8-23(16-4-3-5-18(28)11-16)14-22-20(13-24(23,29)15-27)19-12-17(25)6-7-21(19)26-22/h2-7,11-12,26,28-29H,1,8-10,13-15H2.
What are the key properties of 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 453.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).