1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H25N3O4 — CID 3745489

IUPAC1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C26H25N3O4/c1-16-13-19(8-9-23(16)29(30)31)33-15-18-14-17(7-10-24(18)32-2)25-26-21(11-12-27-25)20-5-3-4-6-22(20)28-26/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3
InChIKeyBAOFMJAIZRMJEG-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3745489) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3745489
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C26H25N3O4/c1-16-13-19(8-9-23(16)29(30)31)33-15-18-14-17(7-10-24(18)32-2)25-26-21(11-12-27-25)20-5-3-4-6-22(20)28-26/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3
InChIKeyBAOFMJAIZRMJEG-UHFFFAOYSA-N
XLogP5.21
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
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 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3745489) is 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BAOFMJAIZRMJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-13-19(8-9-23(16)29(30)31)33-15-18-14-17(7-10-24(18)32-2)25-26-21(11-12-27-25)20-5-3-4-6-22(20)28-26/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 443.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3745489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).