1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol

C39H40Br2N2O4 — CID 159722442

IUPAC1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol
SMILESCC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1Br.CCO.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18BrNO.C18H16BrNO2.C2H6O/c1-12-13(2)21(11-16-6-4-5-7-18(16)20)19-9-8-15(14(3)22)10-17(12)19;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-3/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3,(H,21,22);3H,2H2,1H3
InChIKeyNAFBSIREDLIGHC-UHFFFAOYSA-N
MW760.57 g/mol
LogP10.04
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol

1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol (PubChem CID 159722442) has the molecular formula C39H40Br2N2O4 and a molecular weight of 760.57 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol
PubChem CID159722442
Molecular FormulaC39H40Br2N2O4
Molecular Weight760.57 g/mol
Exact Mass758.14
IUPAC Name1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol
SMILESCC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1Br.CCO.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18BrNO.C18H16BrNO2.C2H6O/c1-12-13(2)21(11-16-6-4-5-7-18(16)20)19-9-8-15(14(3)22)10-17(12)19;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-3/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3,(H,21,22);3H,2H2,1H3
InChIKeyNAFBSIREDLIGHC-UHFFFAOYSA-N
XLogP10.04
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.57
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
9-propyl-9H-carbazole-3-carboxylic acid
CID 4125742
2-[4-[[5-[(2-Bromophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 51049625
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 44564613
9-hexylcarbazole-3-carboxylic Acid
CID 4125738
9-ethyl-9H-carbazole-3,6-dicarboxylic acid
CID 3797914
9-Benzyl-9H-carbazole-3-carboxylic acid
CID 15442756
9-[4-[4-(3,6-Dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
CID 102346573
9,9'-(1,4-Phenylene)bis(9H-carbazole-3,6-dicarboxylic acid)
CID 102450053

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol?
The IUPAC name of 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol (CID 159722442) is 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol is CC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1Br.CCO.Cc1c(C)n(Cc2ccccc2Br)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol?
The InChIKey is NAFBSIREDLIGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO.C18H16BrNO2.C2H6O/c1-12-13(2)21(11-16-6-4-5-7-18(16)20)19-9-8-15(14(3)22)10-17(12)19;1-11-12(2)20(10-14-5-3-4-6-16(14)19)17-8-7-13(18(21)22)9-15(11)17;1-2-3/h4-10H,11H2,1-3H3;3-9H,10H2,1-2H3,(H,21,22);3H,2H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol?
1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol has a molecular weight of 760.57 g/mol, XLogP of 10.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol is sourced from PubChem (CID 159722442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).