(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate

C24H23NO5 — CID 10408995

IUPAC(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCCC1Cc2cc(OC(C)=O)ccc2-c2c(C=O)c3ccc(OC(C)=O)cc3n21
InChIInChI=1S/C24H23NO5/c1-4-5-17-10-16-11-18(29-14(2)27)6-8-20(16)24-22(13-26)21-9-7-19(30-15(3)28)12-23(21)25(17)24/h6-9,11-13,17H,4-5,10H2,1-3H3
InChIKeyQFNKDYZLIRPAIN-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.87
Rot. Bonds5

About (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate

(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (PubChem CID 10408995) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
PubChem CID10408995
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCCC1Cc2cc(OC(C)=O)ccc2-c2c(C=O)c3ccc(OC(C)=O)cc3n21
InChIInChI=1S/C24H23NO5/c1-4-5-17-10-16-11-18(29-14(2)27)6-8-20(16)24-22(13-26)21-9-7-19(30-15(3)28)12-23(21)25(17)24/h6-9,11-13,17H,4-5,10H2,1-3H3
InChIKeyQFNKDYZLIRPAIN-UHFFFAOYSA-N
XLogP4.87
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,10-dimethoxy-6-propyl-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
CID 10360443
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
(9-ethylcarbazol-2-yl) acetate;N-ethylethanamine
CID 89346724
2,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
CID 139932303
[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate
CID 10022132
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
triphenylen-2-yl acetate;hydrochloride
CID 142787711
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The IUPAC name of (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (CID 10408995) is (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.
What is the SMILES notation for (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The canonical SMILES for (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is CCCC1Cc2cc(OC(C)=O)ccc2-c2c(C=O)c3ccc(OC(C)=O)cc3n21.
What is the InChIKey of (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The InChIKey is QFNKDYZLIRPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-4-5-17-10-16-11-18(29-14(2)27)6-8-20(16)24-22(13-26)21-9-7-19(30-15(3)28)12-23(21)25(17)24/h6-9,11-13,17H,4-5,10H2,1-3H3.
What are the key properties of (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
(9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate has a molecular weight of 405.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-12-formyl-6-propyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is sourced from PubChem (CID 10408995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).