7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole

C20H15N3O3 — CID 6250668

IUPAC7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(/C=C/c3ccc([N+](=O)[O-])cc3)nccc12
InChIInChI=1S/C20H15N3O3/c1-26-15-7-8-16-17-10-11-21-18(20(17)22-19(16)12-15)9-4-13-2-5-14(6-3-13)23(24)25/h2-12,22H,1H3/b9-4+
InChIKeyRACKRQSOLIUNNO-RUDMXATFSA-N
MW345.36 g/mol
LogP4.80
Rot. Bonds4

About 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole

7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole (PubChem CID 6250668) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole
PubChem CID6250668
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(/C=C/c3ccc([N+](=O)[O-])cc3)nccc12
InChIInChI=1S/C20H15N3O3/c1-26-15-7-8-16-17-10-11-21-18(20(17)22-19(16)12-15)9-4-13-2-5-14(6-3-13)23(24)25/h2-12,22H,1H3/b9-4+
InChIKeyRACKRQSOLIUNNO-RUDMXATFSA-N
XLogP4.80
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole (CID 6250668) is 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole is COc1ccc2c(c1)[nH]c1c(/C=C/c3ccc([N+](=O)[O-])cc3)nccc12.
What is the InChIKey of 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole?
The InChIKey is RACKRQSOLIUNNO-RUDMXATFSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-26-15-7-8-16-17-10-11-21-18(20(17)22-19(16)12-15)9-4-13-2-5-14(6-3-13)23(24)25/h2-12,22H,1H3/b9-4+.
What are the key properties of 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole?
7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole has a molecular weight of 345.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 6250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).