4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C31H33N3O3 — CID 19795963

IUPAC4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4ccc([N+](=O)[O-])cc24)C3)c1
InChIInChI=1S/C31H33N3O3/c1-32-29-12-11-25(34(35)36)19-28(29)27-18-24-21-33(15-13-22-7-4-3-5-8-22)16-14-31(24,20-30(27)32)23-9-6-10-26(17-23)37-2/h3-12,17,19,24H,13-16,18,20-21H2,1-2H3
InChIKeyRWGJKUJBPGJCPM-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.70
Rot. Bonds6

About 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19795963) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
PubChem CID19795963
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4ccc([N+](=O)[O-])cc24)C3)c1
InChIInChI=1S/C31H33N3O3/c1-32-29-12-11-25(34(35)36)19-28(29)27-18-24-21-33(15-13-22-7-4-3-5-8-22)16-14-31(24,20-30(27)32)23-9-6-10-26(17-23)37-2/h3-12,17,19,24H,13-16,18,20-21H2,1-2H3
InChIKeyRWGJKUJBPGJCPM-UHFFFAOYSA-N
XLogP5.70
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19795963) is 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4ccc([N+](=O)[O-])cc24)C3)c1.
What is the InChIKey of 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is RWGJKUJBPGJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-32-29-12-11-25(34(35)36)19-28(29)27-18-24-21-33(15-13-22-7-4-3-5-8-22)16-14-31(24,20-30(27)32)23-9-6-10-26(17-23)37-2/h3-12,17,19,24H,13-16,18,20-21H2,1-2H3.
What are the key properties of 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 495.62 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19795963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).