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

C23H27NO3 — CID 67018691

IUPACmethyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
SMILESCCN1CCC2C(c3ccc(C(=O)OC)cc3)c3cc(C)ccc3C2(O)C1
InChIInChI=1S/C23H27NO3/c1-4-24-12-11-20-21(16-6-8-17(9-7-16)22(25)27-3)18-13-15(2)5-10-19(18)23(20,26)14-24/h5-10,13,20-21,26H,4,11-12,14H2,1-3H3
InChIKeyBKKGPFLBMGXETO-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.46
Rot. Bonds3

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

methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate (PubChem CID 67018691) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
PubChem CID67018691
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate
SMILESCCN1CCC2C(c3ccc(C(=O)OC)cc3)c3cc(C)ccc3C2(O)C1
InChIInChI=1S/C23H27NO3/c1-4-24-12-11-20-21(16-6-8-17(9-7-16)22(25)27-3)18-13-15(2)5-10-19(18)23(20,26)14-24/h5-10,13,20-21,26H,4,11-12,14H2,1-3H3
InChIKeyBKKGPFLBMGXETO-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The IUPAC name of methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate (CID 67018691) is methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate is CCN1CCC2C(c3ccc(C(=O)OC)cc3)c3cc(C)ccc3C2(O)C1.
What is the InChIKey of methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
The InChIKey is BKKGPFLBMGXETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-4-24-12-11-20-21(16-6-8-17(9-7-16)22(25)27-3)18-13-15(2)5-10-19(18)23(20,26)14-24/h5-10,13,20-21,26H,4,11-12,14H2,1-3H3.
What are the key properties of methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate?
methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate has a molecular weight of 365.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethyl-9b-hydroxy-7-methyl-3,4,4a,5-tetrahydro-1H-indeno[1,2-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 67018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).