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

C22H20N2O3 — CID 66667700

IUPAChept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C22H20N2O3/c1-3-4-5-8-16(2)27-22(25)21-18-11-10-17(26-14-12-23)15-20(18)24-13-7-6-9-19(21)24/h6-7,9-11,13,15-16H,3-4,14H2,1-2H3
InChIKeyABQQJKKXHSFRKH-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.34
Rot. Bonds5

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

hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667700) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namehept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667700
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namehept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCCCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12
InChIInChI=1S/C22H20N2O3/c1-3-4-5-8-16(2)27-22(25)21-18-11-10-17(26-14-12-23)15-20(18)24-13-7-6-9-19(21)24/h6-7,9-11,13,15-16H,3-4,14H2,1-2H3
InChIKeyABQQJKKXHSFRKH-UHFFFAOYSA-N
XLogP4.34
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate (CID 66667700) is hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is CCCC#CC(C)OC(=O)c1c2ccc(OCC#N)cc2n2ccccc12.
What is the InChIKey of hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is ABQQJKKXHSFRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-4-5-8-16(2)27-22(25)21-18-11-10-17(26-14-12-23)15-20(18)24-13-7-6-9-19(21)24/h6-7,9-11,13,15-16H,3-4,14H2,1-2H3.
What are the key properties of hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate?
hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hept-3-yn-2-yl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).