methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate

C25H27NO5Se — CID 11271989

IUPACmethyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2c(C)c(C)c(OC)c(OC(C)=O)c2[C@@H]2C=CC[C@@H]([Se]c3ccccc3)[C@@H]21
InChIInChI=1S/C25H27NO5Se/c1-14-15(2)23(29-4)24(31-16(3)27)20-18-12-9-13-19(32-17-10-7-6-8-11-17)22(18)26(21(14)20)25(28)30-5/h6-12,18-19,22H,13H2,1-5H3/t18-,19+,22+/m0/s1
InChIKeyQHQLSTXMZDZWJP-NNMXDRDESA-N
MW500.45 g/mol
LogP4.05
Rot. Bonds4

About methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate

methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate (PubChem CID 11271989) has the molecular formula C25H27NO5Se and a molecular weight of 500.45 g/mol. Its IUPAC name is methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate
PubChem CID11271989
Molecular FormulaC25H27NO5Se
Molecular Weight500.45 g/mol
Exact Mass501.11
IUPAC Namemethyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2c(C)c(C)c(OC)c(OC(C)=O)c2[C@@H]2C=CC[C@@H]([Se]c3ccccc3)[C@@H]21
InChIInChI=1S/C25H27NO5Se/c1-14-15(2)23(29-4)24(31-16(3)27)20-18-12-9-13-19(32-17-10-7-6-8-11-17)22(18)26(21(14)20)25(28)30-5/h6-12,18-19,22H,13H2,1-5H3/t18-,19+,22+/m0/s1
InChIKeyQHQLSTXMZDZWJP-NNMXDRDESA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,2-Naphthalenediol, 4-(cyclohexylmethylamino)-, 1,2-diacetate
CID 129437
(2,3,6-Trimethylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 16275845
(1-Acetyl-2,3-dihydrobenzo[g]indol-5-yl) acetate
CID 10683394
[2-Cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
CID 11267969
[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
CID 56834303
tert-butyl (1S)-1-(acetyloxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 101726505
[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
CID 134982032
(1-Acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate
CID 135012878
Carbazole, 9-acetyl-6-benzyloxy-7-methoxy-cis-4a-methyl-1,2,3,4,4a,9a-hexahydro-
CID 561048
6-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
CID 9803342
5,6-dimethoxy-2-[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]-1,3-dihydroisoindole
CID 9826694
(r)-(+)-5,6-Dimethoxy-2-(2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl)isoindoline
CID 9846933

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate (CID 11271989) is methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate is COC(=O)N1c2c(C)c(C)c(OC)c(OC(C)=O)c2[C@@H]2C=CC[C@@H]([Se]c3ccccc3)[C@@H]21.
What is the InChIKey of methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate?
The InChIKey is QHQLSTXMZDZWJP-NNMXDRDESA-N. The full InChI is InChI=1S/C25H27NO5Se/c1-14-15(2)23(29-4)24(31-16(3)27)20-18-12-9-13-19(32-17-10-7-6-8-11-17)22(18)26(21(14)20)25(28)30-5/h6-12,18-19,22H,13H2,1-5H3/t18-,19+,22+/m0/s1.
What are the key properties of methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate?
methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate has a molecular weight of 500.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 11271989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).