(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone

C36H36N2O5 — CID 157387035

IUPAC(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone
SMILESCCCn1c2ccc(O)cc2c2cc(C(C)=O)ccc21.CCCn1c2ccc(OC(C)=O)cc2c2cc(C(C)=O)ccc21
InChIInChI=1S/C19H19NO3.C17H17NO2/c1-4-9-20-18-7-5-14(12(2)21)10-16(18)17-11-15(23-13(3)22)6-8-19(17)20;1-3-8-18-16-6-4-12(11(2)19)9-14(16)15-10-13(20)5-7-17(15)18/h5-8,10-11H,4,9H2,1-3H3;4-7,9-10,20H,3,8H2,1-2H3
InChIKeyBLOCZNPNWOBFDW-UHFFFAOYSA-N
MW576.69 g/mol
LogP8.45
Rot. Bonds7

About (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone

(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone (PubChem CID 157387035) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone.

Molecular Properties

Compound Name(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone
PubChem CID157387035
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone
SMILESCCCn1c2ccc(O)cc2c2cc(C(C)=O)ccc21.CCCn1c2ccc(OC(C)=O)cc2c2cc(C(C)=O)ccc21
InChIInChI=1S/C19H19NO3.C17H17NO2/c1-4-9-20-18-7-5-14(12(2)21)10-16(18)17-11-15(23-13(3)22)6-8-19(17)20;1-3-8-18-16-6-4-12(11(2)19)9-14(16)15-10-13(20)5-7-17(15)18/h5-8,10-11H,4,9H2,1-3H3;4-7,9-10,20H,3,8H2,1-2H3
InChIKeyBLOCZNPNWOBFDW-UHFFFAOYSA-N
XLogP8.45
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
1-[6-acetyl-9-(2-bromoethyl)carbazol-3-yl]ethanone
CID 58544922
ethyl (5-hydroxy-2-methyl-1-propylindol-3-yl) carbonate
CID 70006863
ethane;methyl 6-acetyl-9-propylcarbazole-4-carboxylate
CID 144721750
[4-(5-acetyloxy-3-chloro-1-ethylindol-2-yl)phenyl] acetate
CID 10022132
[4-[9-ethyl-6-[(2E)-2-methoxyiminopropanoyl]carbazole-3-carbonyl]phenyl] acetate
CID 156846403
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
9-propylcarbazole-3-carbonyl iodide
CID 88957757
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone?
The IUPAC name of (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone (CID 157387035) is (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone.
What is the SMILES notation for (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone?
The canonical SMILES for (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone is CCCn1c2ccc(O)cc2c2cc(C(C)=O)ccc21.CCCn1c2ccc(OC(C)=O)cc2c2cc(C(C)=O)ccc21.
What is the InChIKey of (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone?
The InChIKey is BLOCZNPNWOBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C17H17NO2/c1-4-9-20-18-7-5-14(12(2)21)10-16(18)17-11-15(23-13(3)22)6-8-19(17)20;1-3-8-18-16-6-4-12(11(2)19)9-14(16)15-10-13(20)5-7-17(15)18/h5-8,10-11H,4,9H2,1-3H3;4-7,9-10,20H,3,8H2,1-2H3.
What are the key properties of (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone?
(6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone has a molecular weight of 576.69 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-9-propylcarbazol-3-yl) acetate;1-(6-hydroxy-9-propylcarbazol-3-yl)ethanone is sourced from PubChem (CID 157387035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).