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

C21H18N2O3 — CID 66667081

IUPAChex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C21H18N2O3/c1-3-4-7-15(2)26-21(24)20-17-10-9-16(25-13-11-22)14-19(17)23-12-6-5-8-18(20)23/h5-6,8-10,12,14-15H,3,13H2,1-2H3
InChIKeyNDEZDFNVXHQAOI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.95
Rot. Bonds4

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

hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667081) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namehex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667081
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namehex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C21H18N2O3/c1-3-4-7-15(2)26-21(24)20-17-10-9-16(25-13-11-22)14-19(17)23-12-6-5-8-18(20)23/h5-6,8-10,12,14-15H,3,13H2,1-2H3
InChIKeyNDEZDFNVXHQAOI-UHFFFAOYSA-N
XLogP3.95
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667700
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667599
oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667757
2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66665871
methyl 3-(1-cyanoethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667840
ethyl 3-(3-methylbutoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56645067
propan-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666595
ethyl 3-(2-methylprop-2-enoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56644234
ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate
CID 66667145
propyl 3-(1-methylsulfonylpropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666599
methyl 3-[4-(dimethylamino)-4-oxobutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 66666855
2-methylprop-2-enyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667174

Frequently Asked Questions

What is the IUPAC name of hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667081) is hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is CCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12.
What is the InChIKey of hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is NDEZDFNVXHQAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-4-7-15(2)26-21(24)20-17-10-9-16(25-13-11-22)14-19(17)23-12-6-5-8-18(20)23/h5-6,8-10,12,14-15H,3,13H2,1-2H3.
What are the key properties of hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).