4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C25H27N3O4 — CID 19435478

IUPAC4a-(3-methoxyphenyl)-7-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]c4c([N+](=O)[O-])cccc4c3CC2(O)C1
InChIInChI=1S/C25H27N3O4/c1-3-11-27-12-10-24(17-6-4-7-18(13-17)32-2)15-21-20(14-25(24,29)16-27)19-8-5-9-22(28(30)31)23(19)26-21/h3-9,13,26,29H,1,10-12,14-16H2,2H3
InChIKeyMJBVOFGGDSLWRI-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.74
Rot. Bonds5

About 4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435478) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435478
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4a-(3-methoxyphenyl)-7-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]c4c([N+](=O)[O-])cccc4c3CC2(O)C1
InChIInChI=1S/C25H27N3O4/c1-3-11-27-12-10-24(17-6-4-7-18(13-17)32-2)15-21-20(14-25(24,29)16-27)19-8-5-9-22(28(30)31)23(19)26-21/h3-9,13,26,29H,1,10-12,14-16H2,2H3
InChIKeyMJBVOFGGDSLWRI-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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Related Compounds

4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435442
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695
(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692651
(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693207
2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435698
(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693366
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435582
9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435322
(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692994
8-fluoro-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435326

Frequently Asked Questions

What is the IUPAC name of 4a-(3-methoxyphenyl)-7-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)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435478) is 4a-(3-methoxyphenyl)-7-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)-7-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)-7-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]c4c([N+](=O)[O-])cccc4c3CC2(O)C1.
What is the InChIKey of 4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is MJBVOFGGDSLWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-11-27-12-10-24(17-6-4-7-18(13-17)32-2)15-21-20(14-25(24,29)16-27)19-8-5-9-22(28(30)31)23(19)26-21/h3-9,13,26,29H,1,10-12,14-16H2,2H3.
What are the key properties of 4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
4a-(3-methoxyphenyl)-7-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)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).