2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C25H27FN2O2 — CID 19435169

IUPAC2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1
InChIInChI=1S/C25H27FN2O2/c26-18-6-7-20-21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22(20)11-18)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2
InChIKeyIAQAZNNEZFIAJB-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.90
Rot. Bonds3

About 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435169) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435169
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1
InChIInChI=1S/C25H27FN2O2/c26-18-6-7-20-21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22(20)11-18)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2
InChIKeyIAQAZNNEZFIAJB-UHFFFAOYSA-N
XLogP3.90
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.90
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 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435169) is 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is Oc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is IAQAZNNEZFIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c26-18-6-7-20-21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22(20)11-18)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2.
What are the key properties of 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 406.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-8-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).