oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

C23H22N2O3 — CID 66667757

IUPACoct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCCC#CC(C)OC(=O)c1c2ccccc2n2cc(OCC#N)ccc12
InChIInChI=1S/C23H22N2O3/c1-3-4-5-6-9-17(2)28-23(26)22-19-10-7-8-11-20(19)25-16-18(27-15-14-24)12-13-21(22)25/h7-8,10-13,16-17H,3-5,15H2,1-2H3
InChIKeyAMCCOCSYBJKROW-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.73
Rot. Bonds6

About oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate

oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667757) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameoct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667757
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Nameoct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCCC#CC(C)OC(=O)c1c2ccccc2n2cc(OCC#N)ccc12
InChIInChI=1S/C23H22N2O3/c1-3-4-5-6-9-17(2)28-23(26)22-19-10-7-8-11-20(19)25-16-18(27-15-14-24)12-13-21(22)25/h7-8,10-13,16-17H,3-5,15H2,1-2H3
InChIKeyAMCCOCSYBJKROW-UHFFFAOYSA-N
XLogP4.73
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667757) is oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is CCCCC#CC(C)OC(=O)c1c2ccccc2n2cc(OCC#N)ccc12.
What is the InChIKey of oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is AMCCOCSYBJKROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-3-4-5-6-9-17(2)28-23(26)22-19-10-7-8-11-20(19)25-16-18(27-15-14-24)12-13-21(22)25/h7-8,10-13,16-17H,3-5,15H2,1-2H3.
What are the key properties of oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).