4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid

C22H25NO2 — CID 10019863

IUPAC4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid
SMILESCCN1CC[C@H]2[C@H](c3ccc(C(=O)O)cc3)c3cc(C)ccc3[C@H]2C1
InChIInChI=1S/C22H25NO2/c1-3-23-11-10-18-20(13-23)17-9-4-14(2)12-19(17)21(18)15-5-7-16(8-6-15)22(24)25/h4-9,12,18,20-21H,3,10-11,13H2,1-2H3,(H,24,25)/t18-,20-,21+/m1/s1
InChIKeyGYCXUDLLLXQSNR-NRSPTQNISA-N
MW335.45 g/mol
LogP4.26
Rot. Bonds3

About 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid

4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid (PubChem CID 10019863) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid
PubChem CID10019863
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid
SMILESCCN1CC[C@H]2[C@H](c3ccc(C(=O)O)cc3)c3cc(C)ccc3[C@H]2C1
InChIInChI=1S/C22H25NO2/c1-3-23-11-10-18-20(13-23)17-9-4-14(2)12-19(17)21(18)15-5-7-16(8-6-15)22(24)25/h4-9,12,18,20-21H,3,10-11,13H2,1-2H3,(H,24,25)/t18-,20-,21+/m1/s1
InChIKeyGYCXUDLLLXQSNR-NRSPTQNISA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid (CID 10019863) is 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid is CCN1CC[C@H]2[C@H](c3ccc(C(=O)O)cc3)c3cc(C)ccc3[C@H]2C1.
What is the InChIKey of 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid?
The InChIKey is GYCXUDLLLXQSNR-NRSPTQNISA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-23-11-10-18-20(13-23)17-9-4-14(2)12-19(17)21(18)15-5-7-16(8-6-15)22(24)25/h4-9,12,18,20-21H,3,10-11,13H2,1-2H3,(H,24,25)/t18-,20-,21+/m1/s1.
What are the key properties of 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid?
4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid has a molecular weight of 335.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5R,9bS)-2-ethyl-7-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 10019863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).