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

C22H18N2O — CID 50924809

IUPAC9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole
SMILESCCOCn1c2ccccc2c2c(C#Cc3ccccc3)ccnc21
InChIInChI=1S/C22H18N2O/c1-2-25-16-24-20-11-7-6-10-19(20)21-18(14-15-23-22(21)24)13-12-17-8-4-3-5-9-17/h3-11,14-15H,2,16H2,1H3
InChIKeyASDKXEJBXLFZOT-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.58
Rot. Bonds3

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

9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole (PubChem CID 50924809) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole
PubChem CID50924809
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole
SMILESCCOCn1c2ccccc2c2c(C#Cc3ccccc3)ccnc21
InChIInChI=1S/C22H18N2O/c1-2-25-16-24-20-11-7-6-10-19(20)21-18(14-15-23-22(21)24)13-12-17-8-4-3-5-9-17/h3-11,14-15H,2,16H2,1H3
InChIKeyASDKXEJBXLFZOT-UHFFFAOYSA-N
XLogP4.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole?
The IUPAC name of 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole (CID 50924809) is 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole is CCOCn1c2ccccc2c2c(C#Cc3ccccc3)ccnc21.
What is the InChIKey of 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole?
The InChIKey is ASDKXEJBXLFZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-2-25-16-24-20-11-7-6-10-19(20)21-18(14-15-23-22(21)24)13-12-17-8-4-3-5-9-17/h3-11,14-15H,2,16H2,1H3.
What are the key properties of 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole?
9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole has a molecular weight of 326.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(ethoxymethyl)-4-(2-phenylethynyl)pyrido[2,3-b]indole is sourced from PubChem (CID 50924809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).