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

C25H27N3O4 — CID 19435442

IUPAC4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2(O)C1
InChIInChI=1S/C25H27N3O4/c1-3-10-27-11-9-24(17-5-4-6-19(12-17)32-2)15-23-21(14-25(24,29)16-27)20-13-18(28(30)31)7-8-22(20)26-23/h3-8,12-13,26,29H,1,9-11,14-16H2,2H3
InChIKeyCKHBAJSXCMUAGO-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.74
Rot. Bonds5

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

4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435442) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435442
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2(O)C1
InChIInChI=1S/C25H27N3O4/c1-3-10-27-11-9-24(17-5-4-6-19(12-17)32-2)15-23-21(14-25(24,29)16-27)20-13-18(28(30)31)7-8-22(20)26-23/h3-8,12-13,26,29H,1,9-11,14-16H2,2H3
InChIKeyCKHBAJSXCMUAGO-UHFFFAOYSA-N
XLogP3.74
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435442) is 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is C=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2(O)C1.
What is the InChIKey of 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is CKHBAJSXCMUAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-10-27-11-9-24(17-5-4-6-19(12-17)32-2)15-23-21(14-25(24,29)16-27)20-13-18(28(30)31)7-8-22(20)26-23/h3-8,12-13,26,29H,1,9-11,14-16H2,2H3.
What are the key properties of 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 433.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).