9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole

C20H17N3O4 — CID 50924652

IUPAC9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole
SMILESCCOCn1c2ccccc2c2c(Oc3cccc([N+](=O)[O-])c3)ccnc21
InChIInChI=1S/C20H17N3O4/c1-2-26-13-22-17-9-4-3-8-16(17)19-18(10-11-21-20(19)22)27-15-7-5-6-14(12-15)23(24)25/h3-12H,2,13H2,1H3
InChIKeyAYWDRFLSTNWUAZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.88
Rot. Bonds6

About 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole

9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole (PubChem CID 50924652) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole
PubChem CID50924652
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole
SMILESCCOCn1c2ccccc2c2c(Oc3cccc([N+](=O)[O-])c3)ccnc21
InChIInChI=1S/C20H17N3O4/c1-2-26-13-22-17-9-4-3-8-16(17)19-18(10-11-21-20(19)22)27-15-7-5-6-14(12-15)23(24)25/h3-12H,2,13H2,1H3
InChIKeyAYWDRFLSTNWUAZ-UHFFFAOYSA-N
XLogP4.88
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole?
The IUPAC name of 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole (CID 50924652) is 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole?
The canonical SMILES for 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole is CCOCn1c2ccccc2c2c(Oc3cccc([N+](=O)[O-])c3)ccnc21.
What is the InChIKey of 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole?
The InChIKey is AYWDRFLSTNWUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-26-13-22-17-9-4-3-8-16(17)19-18(10-11-21-20(19)22)27-15-7-5-6-14(12-15)23(24)25/h3-12H,2,13H2,1H3.
What are the key properties of 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole?
9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole has a molecular weight of 363.37 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(ethoxymethyl)-4-(3-nitrophenoxy)pyrido[2,3-b]indole is sourced from PubChem (CID 50924652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).