(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate

C25H25NO3 — CID 67762157

IUPAC(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
SMILESCCCOc1c(OC(C)=O)cc(C)c2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C25H25NO3/c1-4-14-28-25-22(29-18(3)27)15-17(2)23-20-12-8-9-13-21(20)26(24(23)25)16-19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyANYBKYGLMBMCLO-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.87
Rot. Bonds6

About (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate

(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate (PubChem CID 67762157) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate.

Molecular Properties

Compound Name(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
PubChem CID67762157
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
SMILESCCCOc1c(OC(C)=O)cc(C)c2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C25H25NO3/c1-4-14-28-25-22(29-18(3)27)15-17(2)23-20-12-8-9-13-21(20)26(24(23)25)16-19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyANYBKYGLMBMCLO-UHFFFAOYSA-N
XLogP5.87
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate?
The IUPAC name of (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate (CID 67762157) is (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate.
What is the SMILES notation for (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate?
The canonical SMILES for (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate is CCCOc1c(OC(C)=O)cc(C)c2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate?
The InChIKey is ANYBKYGLMBMCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-4-14-28-25-22(29-18(3)27)15-17(2)23-20-12-8-9-13-21(20)26(24(23)25)16-19-10-6-5-7-11-19/h5-13,15H,4,14,16H2,1-3H3.
What are the key properties of (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate?
(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate has a molecular weight of 387.48 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate is sourced from PubChem (CID 67762157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).