2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate

C36H34Br2N2O5 — CID 167604339

IUPAC2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
SMILESCCO.CCOC(=O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C18H16BrNO2.C16H12BrNO2.C2H6O/c1-2-22-18(21)10-14-11-20-17-8-5-13(9-16(14)17)12-3-6-15(19)7-4-12;17-13-4-1-10(2-5-13)11-3-6-15-14(7-11)12(9-18-15)8-16(19)20;1-2-3/h3-9,11,20H,2,10H2,1H3;1-7,9,18H,8H2,(H,19,20);3H,2H2,1H3
InChIKeyKEFUPACTIVLOOJ-UHFFFAOYSA-N
MW734.49 g/mol
LogP8.93
Rot. Bonds7

About 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate

2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate (PubChem CID 167604339) has the molecular formula C36H34Br2N2O5 and a molecular weight of 734.49 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
PubChem CID167604339
Molecular FormulaC36H34Br2N2O5
Molecular Weight734.49 g/mol
Exact Mass732.08
IUPAC Name2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
SMILESCCO.CCOC(=O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C18H16BrNO2.C16H12BrNO2.C2H6O/c1-2-22-18(21)10-14-11-20-17-8-5-13(9-16(14)17)12-3-6-15(19)7-4-12;17-13-4-1-10(2-5-13)11-3-6-15-14(7-11)12(9-18-15)8-16(19)20;1-2-3/h3-9,11,20H,2,10H2,1H3;1-7,9,18H,8H2,(H,19,20);3H,2H2,1H3
InChIKeyKEFUPACTIVLOOJ-UHFFFAOYSA-N
XLogP8.93
TPSA115.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.49
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217
2-[5-(3,5-dimethylphenyl)-1H-indol-3-yl]acetic acid
CID 95483214
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
ethyl 2-(5-ethylsulfonyl-1H-indol-3-yl)acetate
CID 83984817
ethyl 2-(6-bromo-5-methyl-1H-indol-3-yl)acetate
CID 137332505
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268
2-(5-phenyl-1H-indol-3-yl)acetamide
CID 67245791
acetyloxymethyl 2-[5-(3,5-difluorophenyl)-1H-indol-3-yl]acetate
CID 177107817
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate (CID 167604339) is 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate is CCO.CCOC(=O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12.
What is the InChIKey of 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate?
The InChIKey is KEFUPACTIVLOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2.C16H12BrNO2.C2H6O/c1-2-22-18(21)10-14-11-20-17-8-5-13(9-16(14)17)12-3-6-15(19)7-4-12;17-13-4-1-10(2-5-13)11-3-6-15-14(7-11)12(9-18-15)8-16(19)20;1-2-3/h3-9,11,20H,2,10H2,1H3;1-7,9,18H,8H2,(H,19,20);3H,2H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate?
2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate has a molecular weight of 734.49 g/mol, XLogP of 8.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 167604339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).