6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid

C67H64BrN5O7 — CID 158404469

IUPAC6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid
SMILESCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)O)ccc21.CCCn1c2ccc(C(C)=O)cc2c2cc(C(N)=O)ccc21.CCCn1c2ccccc2c2cc(Br)ccc21.CCCn1c2ccccc2c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H18N2O2.C18H17NO3.C16H15NO2.C15H14BrN/c1-3-8-20-16-6-4-12(11(2)21)9-14(16)15-10-13(18(19)22)5-7-17(15)20;1-3-8-19-16-6-4-12(11(2)20)9-14(16)15-10-13(18(21)22)5-7-17(15)19;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16(18)19)7-8-15(13)17;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16)7-8-15(13)17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22);4-7,9-10H,3,8H2,1-2H3,(H,21,22);3-8,10H,2,9H2,1H3,(H,18,19);3-8,10H,2,9H2,1H3
InChIKeyGYMWILLTEDGGDR-UHFFFAOYSA-N
MW1131.18 g/mol
LogP16.48
Rot. Bonds13

About 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid

6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid (PubChem CID 158404469) has the molecular formula C67H64BrN5O7 and a molecular weight of 1131.18 g/mol. Its IUPAC name is 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid
PubChem CID158404469
Molecular FormulaC67H64BrN5O7
Molecular Weight1131.18 g/mol
Exact Mass1129.40
IUPAC Name6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid
SMILESCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)O)ccc21.CCCn1c2ccc(C(C)=O)cc2c2cc(C(N)=O)ccc21.CCCn1c2ccccc2c2cc(Br)ccc21.CCCn1c2ccccc2c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H18N2O2.C18H17NO3.C16H15NO2.C15H14BrN/c1-3-8-20-16-6-4-12(11(2)21)9-14(16)15-10-13(18(19)22)5-7-17(15)20;1-3-8-19-16-6-4-12(11(2)20)9-14(16)15-10-13(18(21)22)5-7-17(15)19;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16(18)19)7-8-15(13)17;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16)7-8-15(13)17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22);4-7,9-10H,3,8H2,1-2H3,(H,21,22);3-8,10H,2,9H2,1H3,(H,18,19);3-8,10H,2,9H2,1H3
InChIKeyGYMWILLTEDGGDR-UHFFFAOYSA-N
XLogP16.48
TPSA171.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.18
LogP ≤ 516.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[5-[[(1R)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-3-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 162205248
9-[3-[3,5-Bis(3,6-dicarboxycarbazol-9-yl)phenyl]-5-(3,6-dicarboxycarbazol-9-yl)phenyl]carbazole-3,6-dicarboxylic acid
CID 101560144
6-Bromo-9-ethylcarbazole-3-carboxylic acid
CID 135044992
4-Carbazol-9-ylbenzoic acid
CID 168340235
6-(6-Carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
CID 20588959
2-[2-Carboxy-3-(2-methyl-1-octylindol-3-yl)benzoyl]-6-(2-methyl-1-octylindol-3-yl)benzoic acid
CID 54321361
2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59685476
6-(6-Carboxy-9-ethylcarbazol-3-yl)-9-ethylcarbazole-3-carboxylic acid
CID 67919484
1-[(3-Bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid
CID 71075255
2-[2-[9-(4-Carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 72357945
9-benzyl-7-bromo-5-carbamoyl-9H-carbazole-3-carboxylic acid
CID 90375704
1-[6-Acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
CID 143973334

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid?
The IUPAC name of 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid (CID 158404469) is 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid.
What is the SMILES notation for 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid?
The canonical SMILES for 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid is CCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)O)ccc21.CCCn1c2ccc(C(C)=O)cc2c2cc(C(N)=O)ccc21.CCCn1c2ccccc2c2cc(Br)ccc21.CCCn1c2ccccc2c2cc(C(=O)O)ccc21.
What is the InChIKey of 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid?
The InChIKey is GYMWILLTEDGGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C18H17NO3.C16H15NO2.C15H14BrN/c1-3-8-20-16-6-4-12(11(2)21)9-14(16)15-10-13(18(19)22)5-7-17(15)20;1-3-8-19-16-6-4-12(11(2)20)9-14(16)15-10-13(18(21)22)5-7-17(15)19;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16(18)19)7-8-15(13)17;1-2-9-17-14-6-4-3-5-12(14)13-10-11(16)7-8-15(13)17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22);4-7,9-10H,3,8H2,1-2H3,(H,21,22);3-8,10H,2,9H2,1H3,(H,18,19);3-8,10H,2,9H2,1H3.
What are the key properties of 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid?
6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid has a molecular weight of 1131.18 g/mol, XLogP of 16.48, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid is sourced from PubChem (CID 158404469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).