[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate

C21H17NO7 — CID 1269070

IUPAC[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)N[C@@]1(OC(C)=O)C(=O)c3ccccc3[C@]21OC(C)=O
InChIInChI=1S/C21H17NO7/c1-11(23)27-14-8-9-17-18(10-14)22-21(29-13(3)25)19(26)15-6-4-5-7-16(15)20(17,21)28-12(2)24/h4-10,22H,1-3H3/t20-,21+/m0/s1
InChIKeyNDBCQBAZFUAZEY-LEWJYISDSA-N
MW395.37 g/mol
LogP2.30
Rot. Bonds3

About [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate

[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate (PubChem CID 1269070) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate.

Molecular Properties

Compound Name[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate
PubChem CID1269070
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)N[C@@]1(OC(C)=O)C(=O)c3ccccc3[C@]21OC(C)=O
InChIInChI=1S/C21H17NO7/c1-11(23)27-14-8-9-17-18(10-14)22-21(29-13(3)25)19(26)15-6-4-5-7-16(15)20(17,21)28-12(2)24/h4-10,22H,1-3H3/t20-,21+/m0/s1
InChIKeyNDBCQBAZFUAZEY-LEWJYISDSA-N
XLogP2.30
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate?
The IUPAC name of [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate (CID 1269070) is [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate.
What is the SMILES notation for [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate?
The canonical SMILES for [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate is CC(=O)Oc1ccc2c(c1)N[C@@]1(OC(C)=O)C(=O)c3ccccc3[C@]21OC(C)=O.
What is the InChIKey of [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate?
The InChIKey is NDBCQBAZFUAZEY-LEWJYISDSA-N. The full InChI is InChI=1S/C21H17NO7/c1-11(23)27-14-8-9-17-18(10-14)22-21(29-13(3)25)19(26)15-6-4-5-7-16(15)20(17,21)28-12(2)24/h4-10,22H,1-3H3/t20-,21+/m0/s1.
What are the key properties of [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate?
[(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate has a molecular weight of 395.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,10bS)-5a,10b-diacetyloxy-6-oxo-5H-indeno[2,1-b]indol-3-yl] acetate is sourced from PubChem (CID 1269070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).