2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate

C71H77Br3N4O11 — CID 158335731

IUPAC2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(Br)=CC2.COCCBr.COCCn1cc(Br)c2cc(C(=O)OC)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H28N2O2.C16H19NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19;1-19-8-7-17-10-14(11-3-4-11)13-9-12(16(18)20-2)5-6-15(13)17;1-17-6-5-15-8-11(14)10-7-9(13(16)18-2)3-4-12(10)15;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;1-5-3-2-4/h2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3;5-6,9-11H,3-4,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2-3,5-6H,4H2,1H3;2-3H2,1H3
InChIKeyGQNZYPMGAHKUFG-UHFFFAOYSA-N
MW1402.13 g/mol
LogP15.42
Rot. Bonds20

About 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate

2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate (PubChem CID 158335731) has the molecular formula C71H77Br3N4O11 and a molecular weight of 1402.13 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
PubChem CID158335731
Molecular FormulaC71H77Br3N4O11
Molecular Weight1402.13 g/mol
Exact Mass1398.31
IUPAC Name2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(Br)=CC2.COCCBr.COCCn1cc(Br)c2cc(C(=O)OC)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C28H28N2O2.C16H19NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19;1-19-8-7-17-10-14(11-3-4-11)13-9-12(16(18)20-2)5-6-15(13)17;1-17-6-5-15-8-11(14)10-7-9(13(16)18-2)3-4-12(10)15;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;1-5-3-2-4/h2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3;5-6,9-11H,3-4,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2-3,5-6H,4H2,1H3;2-3H2,1H3
InChIKeyGQNZYPMGAHKUFG-UHFFFAOYSA-N
XLogP15.42
TPSA173.70 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.13
LogP ≤ 515.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate 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

3-[[3-(2-Aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
CID 90895845
Methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
CID 157054014
Tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid
CID 157074120
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-5-carboxylic acid
CID 157386459
1-bromo-2-methoxyethane;2-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylic acid;methyl 2-bromo-1H-indene-5-carboxylate;methyl 2-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 2-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
CID 157430838
2-[[1-(4-Carbamoylphenyl)indol-5-yl]methyl]-5-cyclopropylbenzoic acid;2-[[1-(4-cyanophenyl)indol-5-yl]methyl]-5-cyclopropylbenzoic acid;methyl 2-[[1-(4-cyanophenyl)indol-5-yl]methyl]-5-cyclopropylbenzoate
CID 157794464
Methyl 5-cyclopropyl-2-[[1-[(4-iodophenyl)methyl]indol-5-yl]methyl]benzoate;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 157894661
Methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate
CID 158017136
4-(2-chloroethyl)morpholine;2-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylic acid;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-bromo-1H-indene-5-carboxylate;methyl 2-bromo-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate
CID 158237263
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol
CID 158294659
ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-bromo-1H-indene-5-carboxylate;methyl 2-bromo-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate
CID 158312606
potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide
CID 158333141

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate (CID 158335731) is 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(Br)=CC2.COCCBr.COCCn1cc(Br)c2cc(C(=O)OC)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.COCCn1cc(C2CC2)c2cc(C(=O)OC)ccc21.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate?
The InChIKey is GQNZYPMGAHKUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.C16H19NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19;1-19-8-7-17-10-14(11-3-4-11)13-9-12(16(18)20-2)5-6-15(13)17;1-17-6-5-15-8-11(14)10-7-9(13(16)18-2)3-4-12(10)15;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;1-5-3-2-4/h2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3;5-6,9-11H,3-4,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2-3,5-6H,4H2,1H3;2-3H2,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate?
2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate has a molecular weight of 1402.13 g/mol, XLogP of 15.42, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;1-bromo-2-methoxyethane;methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate is sourced from PubChem (CID 158335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).