methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate

C22H23NO3 — CID 14039292

IUPACmethyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H23NO3/c1-26-21(25)14-22-17-10-5-6-11-18(17)23(15-16-8-3-2-4-9-16)19(22)12-7-13-20(22)24/h2-6,8-11,19H,7,12-15H2,1H3/t19-,22-/m1/s1
InChIKeyHRPAYXOMUPTKPF-DENIHFKCSA-N
MW349.43 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate

methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate (PubChem CID 14039292) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate
PubChem CID14039292
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H23NO3/c1-26-21(25)14-22-17-10-5-6-11-18(17)23(15-16-8-3-2-4-9-16)19(22)12-7-13-20(22)24/h2-6,8-11,19H,7,12-15H2,1H3/t19-,22-/m1/s1
InChIKeyHRPAYXOMUPTKPF-DENIHFKCSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate?
The IUPAC name of methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate (CID 14039292) is methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate.
What is the SMILES notation for methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate?
The canonical SMILES for methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate is COC(=O)C[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate?
The InChIKey is HRPAYXOMUPTKPF-DENIHFKCSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-21(25)14-22-17-10-5-6-11-18(17)23(15-16-8-3-2-4-9-16)19(22)12-7-13-20(22)24/h2-6,8-11,19H,7,12-15H2,1H3/t19-,22-/m1/s1.
What are the key properties of methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate?
methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate has a molecular weight of 349.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]acetate is sourced from PubChem (CID 14039292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).