methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate

C18H22N2O2 — CID 89052981

IUPACmethyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESC=CCNC1CCc2c(CC(=O)OC)c3ccccn3c2C1
InChIInChI=1S/C18H22N2O2/c1-3-9-19-13-7-8-14-15(12-18(21)22-2)16-6-4-5-10-20(16)17(14)11-13/h3-6,10,13,19H,1,7-9,11-12H2,2H3
InChIKeyXVUZJJOXNNXQGW-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate

methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate (PubChem CID 89052981) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
PubChem CID89052981
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESC=CCNC1CCc2c(CC(=O)OC)c3ccccn3c2C1
InChIInChI=1S/C18H22N2O2/c1-3-9-19-13-7-8-14-15(12-18(21)22-2)16-6-4-5-10-20(16)17(14)11-13/h3-6,10,13,19H,1,7-9,11-12H2,2H3
InChIKeyXVUZJJOXNNXQGW-UHFFFAOYSA-N
XLogP2.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The IUPAC name of methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate (CID 89052981) is methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate.
What is the SMILES notation for methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The canonical SMILES for methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate is C=CCNC1CCc2c(CC(=O)OC)c3ccccn3c2C1.
What is the InChIKey of methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The InChIKey is XVUZJJOXNNXQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-9-19-13-7-8-14-15(12-18(21)22-2)16-6-4-5-10-20(16)17(14)11-13/h3-6,10,13,19H,1,7-9,11-12H2,2H3.
What are the key properties of methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(prop-2-enylamino)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetate is sourced from PubChem (CID 89052981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).