pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

C20H20N2O3 — CID 66667599

IUPACpentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCCCOC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C20H20N2O3/c1-2-3-6-12-25-20(23)19-16-9-8-15(24-13-10-21)14-18(16)22-11-5-4-7-17(19)22/h4-5,7-9,11,14H,2-3,6,12-13H2,1H3
InChIKeyFJRZQULWUVPIKV-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.34
Rot. Bonds7

About pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667599) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namepentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667599
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namepentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCCCOC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C20H20N2O3/c1-2-3-6-12-25-20(23)19-16-9-8-15(24-13-10-21)14-18(16)22-11-5-4-7-17(19)22/h4-5,7-9,11,14H,2-3,6,12-13H2,1H3
InChIKeyFJRZQULWUVPIKV-UHFFFAOYSA-N
XLogP4.34
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667599) is pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is CCCCCOC(=O)c1c2ccc(OCC#N)cc2n2ccccc12.
What is the InChIKey of pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is FJRZQULWUVPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-3-6-12-25-20(23)19-16-9-8-15(24-13-10-21)14-18(16)22-11-5-4-7-17(19)22/h4-5,7-9,11,14H,2-3,6,12-13H2,1H3.
What are the key properties of pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).