methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate

C21H23NO2 — CID 70251232

IUPACmethyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3cc(C)ccc3C3CNCCC32)cc1
InChIInChI=1S/C21H23NO2/c1-13-3-8-16-18(11-13)20(17-9-10-22-12-19(16)17)14-4-6-15(7-5-14)21(23)24-2/h3-8,11,17,19-20,22H,9-10,12H2,1-2H3
InChIKeyOJUQBWVOACSVDQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.62
Rot. Bonds2

About methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate

methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate (PubChem CID 70251232) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
PubChem CID70251232
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3cc(C)ccc3C3CNCCC32)cc1
InChIInChI=1S/C21H23NO2/c1-13-3-8-16-18(11-13)20(17-9-10-22-12-19(16)17)14-4-6-15(7-5-14)21(23)24-2/h3-8,11,17,19-20,22H,9-10,12H2,1-2H3
InChIKeyOJUQBWVOACSVDQ-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The IUPAC name of methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate (CID 70251232) is methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate is COC(=O)c1ccc(C2c3cc(C)ccc3C3CNCCC32)cc1.
What is the InChIKey of methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The InChIKey is OJUQBWVOACSVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-13-3-8-16-18(11-13)20(17-9-10-22-12-19(16)17)14-4-6-15(7-5-14)21(23)24-2/h3-8,11,17,19-20,22H,9-10,12H2,1-2H3.
What are the key properties of methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate has a molecular weight of 321.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 70251232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).