3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

C24H25N3O3 — CID 19435436

IUPAC3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc([N+](=O)[O-])ccc4c3CC2C1
InChIInChI=1S/C24H25N3O3/c1-2-9-26-10-8-24(16-4-3-5-19(28)11-16)14-23-21(12-17(24)15-26)20-7-6-18(27(29)30)13-22(20)25-23/h2-7,11,13,17,25,28H,1,8-10,12,14-15H2
InChIKeyXOLUHFXZYTXSOG-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.33
Rot. Bonds4

About 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 19435436) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

Compound Name3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
PubChem CID19435436
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc([N+](=O)[O-])ccc4c3CC2C1
InChIInChI=1S/C24H25N3O3/c1-2-9-26-10-8-24(16-4-3-5-19(28)11-16)14-23-21(12-17(24)15-26)20-7-6-18(27(29)30)13-22(20)25-23/h2-7,11,13,17,25,28H,1,8-10,12,14-15H2
InChIKeyXOLUHFXZYTXSOG-UHFFFAOYSA-N
XLogP4.33
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The IUPAC name of 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (CID 19435436) is 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.
What is the SMILES notation for 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The canonical SMILES for 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is C=CCN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc([N+](=O)[O-])ccc4c3CC2C1.
What is the InChIKey of 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The InChIKey is XOLUHFXZYTXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-9-26-10-8-24(16-4-3-5-19(28)11-16)14-23-21(12-17(24)15-26)20-7-6-18(27(29)30)13-22(20)25-23/h2-7,11,13,17,25,28H,1,8-10,12,14-15H2.
What are the key properties of 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 403.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 19435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).