2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide

C69H69Br3N10O4 — CID 160893089

IUPAC2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide
SMILESCC(=O)C1CC(C)(C)c2c([nH]c3ccc(Br)cc23)C1=O.CC1(C)CCC(=O)c2[nH]c3ccc(Br)cc3c21.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(Br)cc12.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C23H23N5O.C16H16BrN3.C16H16BrNO2.C14H14BrNO/c1-13-17-11-23(2,3)19-16-10-14(22(29)25-12-15-6-4-5-9-24-15)7-8-18(16)26-21(19)20(17)28-27-13;1-8-11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-15(13)14(11)20-19-8;1-8(19)11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-14(13)15(11)20;1-14(2)6-5-11(17)13-12(14)9-7-8(15)3-4-10(9)16-13/h4-10,26H,11-12H2,1-3H3,(H,25,29)(H,27,28);4-6,18H,7H2,1-3H3,(H,19,20);4-6,11,18H,7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3
InChIKeySONKXEDQGGWRFU-UHFFFAOYSA-N
MW1342.09 g/mol
LogP16.67
Rot. Bonds4

About 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide

2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide (PubChem CID 160893089) has the molecular formula C69H69Br3N10O4 and a molecular weight of 1342.09 g/mol. Its IUPAC name is 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide.

Molecular Properties

Compound Name2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide
PubChem CID160893089
Molecular FormulaC69H69Br3N10O4
Molecular Weight1342.09 g/mol
Exact Mass1338.31
IUPAC Name2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide
SMILESCC(=O)C1CC(C)(C)c2c([nH]c3ccc(Br)cc23)C1=O.CC1(C)CCC(=O)c2[nH]c3ccc(Br)cc3c21.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(Br)cc12.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C23H23N5O.C16H16BrN3.C16H16BrNO2.C14H14BrNO/c1-13-17-11-23(2,3)19-16-10-14(22(29)25-12-15-6-4-5-9-24-15)7-8-18(16)26-21(19)20(17)28-27-13;1-8-11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-15(13)14(11)20-19-8;1-8(19)11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-14(13)15(11)20;1-14(2)6-5-11(17)13-12(14)9-7-8(15)3-4-10(9)16-13/h4-10,26H,11-12H2,1-3H3,(H,25,29)(H,27,28);4-6,18H,7H2,1-3H3,(H,19,20);4-6,11,18H,7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3
InChIKeySONKXEDQGGWRFU-UHFFFAOYSA-N
XLogP16.67
TPSA213.72 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.09
LogP ≤ 516.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide?
The IUPAC name of 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide (CID 160893089) is 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide.
What is the SMILES notation for 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide?
The canonical SMILES for 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide is CC(=O)C1CC(C)(C)c2c([nH]c3ccc(Br)cc23)C1=O.CC1(C)CCC(=O)c2[nH]c3ccc(Br)cc3c21.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(Br)cc12.Cc1[nH]nc2c1CC(C)(C)c1c-2[nH]c2ccc(C(=O)NCc3ccccn3)cc12.
What is the InChIKey of 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide?
The InChIKey is SONKXEDQGGWRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C16H16BrN3.C16H16BrNO2.C14H14BrNO/c1-13-17-11-23(2,3)19-16-10-14(22(29)25-12-15-6-4-5-9-24-15)7-8-18(16)26-21(19)20(17)28-27-13;1-8-11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-15(13)14(11)20-19-8;1-8(19)11-7-16(2,3)13-10-6-9(17)4-5-12(10)18-14(13)15(11)20;1-14(2)6-5-11(17)13-12(14)9-7-8(15)3-4-10(9)16-13/h4-10,26H,11-12H2,1-3H3,(H,25,29)(H,27,28);4-6,18H,7H2,1-3H3,(H,19,20);4-6,11,18H,7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide?
2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide has a molecular weight of 1342.09 g/mol, XLogP of 16.67, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;6-bromo-4,4-dimethyl-3,9-dihydro-2H-carbazol-1-one;7-bromo-3,5,5-trimethyl-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole;3,5,5-trimethyl-N-(pyridin-2-ylmethyl)-4,10-dihydro-2H-pyrazolo[3,4-a]carbazole-7-carboxamide is sourced from PubChem (CID 160893089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).