6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate

C55H54N4O8 — CID 158863263

IUPAC6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate
SMILESCCCn1c2ccc(C(C)=O)cc2c2c(C(=O)O)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(=O)OC)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(N)=O)cccc21
InChIInChI=1S/C19H19NO3.C18H18N2O2.C18H17NO3/c1-4-10-20-16-9-8-13(12(2)21)11-15(16)18-14(19(22)23-3)6-5-7-17(18)20;1-3-9-20-15-8-7-12(11(2)21)10-14(15)17-13(18(19)22)5-4-6-16(17)20;1-3-9-19-15-8-7-12(11(2)20)10-14(15)17-13(18(21)22)5-4-6-16(17)19/h5-9,11H,4,10H2,1-3H3;4-8,10H,3,9H2,1-2H3,(H2,19,22);4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyJAXHZGFXAPTRNQ-UHFFFAOYSA-N
MW899.06 g/mol
LogP11.81
Rot. Bonds12

About 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate

6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate (PubChem CID 158863263) has the molecular formula C55H54N4O8 and a molecular weight of 899.06 g/mol. Its IUPAC name is 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate.

Molecular Properties

Compound Name6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate
PubChem CID158863263
Molecular FormulaC55H54N4O8
Molecular Weight899.06 g/mol
Exact Mass898.39
IUPAC Name6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate
SMILESCCCn1c2ccc(C(C)=O)cc2c2c(C(=O)O)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(=O)OC)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(N)=O)cccc21
InChIInChI=1S/C19H19NO3.C18H18N2O2.C18H17NO3/c1-4-10-20-16-9-8-13(12(2)21)11-15(16)18-14(19(22)23-3)6-5-7-17(18)20;1-3-9-20-15-8-7-12(11(2)21)10-14(15)17-13(18(19)22)5-4-6-16(17)20;1-3-9-19-15-8-7-12(11(2)20)10-14(15)17-13(18(21)22)5-4-6-16(17)19/h5-9,11H,4,10H2,1-3H3;4-8,10H,3,9H2,1-2H3,(H2,19,22);4-8,10H,3,9H2,1-2H3,(H,21,22)
InChIKeyJAXHZGFXAPTRNQ-UHFFFAOYSA-N
XLogP11.81
TPSA172.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate?
The IUPAC name of 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate (CID 158863263) is 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate.
What is the SMILES notation for 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate?
The canonical SMILES for 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate is CCCn1c2ccc(C(C)=O)cc2c2c(C(=O)O)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(=O)OC)cccc21.CCCn1c2ccc(C(C)=O)cc2c2c(C(N)=O)cccc21.
What is the InChIKey of 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate?
The InChIKey is JAXHZGFXAPTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C18H18N2O2.C18H17NO3/c1-4-10-20-16-9-8-13(12(2)21)11-15(16)18-14(19(22)23-3)6-5-7-17(18)20;1-3-9-20-15-8-7-12(11(2)21)10-14(15)17-13(18(19)22)5-4-6-16(17)20;1-3-9-19-15-8-7-12(11(2)20)10-14(15)17-13(18(21)22)5-4-6-16(17)19/h5-9,11H,4,10H2,1-3H3;4-8,10H,3,9H2,1-2H3,(H2,19,22);4-8,10H,3,9H2,1-2H3,(H,21,22).
What are the key properties of 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate?
6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate has a molecular weight of 899.06 g/mol, XLogP of 11.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate is sourced from PubChem (CID 158863263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).