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

C23H25NO3 — CID 10784938

IUPACmethyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate
SMILESCOC(=O)CC[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H25NO3/c1-27-22(26)14-15-23-18-10-5-6-11-19(18)24(16-17-8-3-2-4-9-17)20(23)12-7-13-21(23)25/h2-6,8-11,20H,7,12-16H2,1H3/t20-,23-/m1/s1
InChIKeyHUSVBBNPIZLABM-NFBKMPQASA-N
MW363.46 g/mol
LogP4.02
Rot. Bonds5

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

methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate (PubChem CID 10784938) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate
PubChem CID10784938
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate
SMILESCOC(=O)CC[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H25NO3/c1-27-22(26)14-15-23-18-10-5-6-11-19(18)24(16-17-8-3-2-4-9-17)20(23)12-7-13-21(23)25/h2-6,8-11,20H,7,12-16H2,1H3/t20-,23-/m1/s1
InChIKeyHUSVBBNPIZLABM-NFBKMPQASA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate?
The IUPAC name of methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate (CID 10784938) is methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate.
What is the SMILES notation for methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate?
The canonical SMILES for methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate is COC(=O)CC[C@]12C(=O)CCC[C@H]1N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate?
The InChIKey is HUSVBBNPIZLABM-NFBKMPQASA-N. The full InChI is InChI=1S/C23H25NO3/c1-27-22(26)14-15-23-18-10-5-6-11-19(18)24(16-17-8-3-2-4-9-17)20(23)12-7-13-21(23)25/h2-6,8-11,20H,7,12-16H2,1H3/t20-,23-/m1/s1.
What are the key properties of methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate?
methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate has a molecular weight of 363.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aR,9aR)-9-benzyl-4-oxo-1,2,3,9a-tetrahydrocarbazol-4a-yl]propanoate is sourced from PubChem (CID 10784938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).