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

C58H66Br3N3O12 — CID 157430838

IUPAC1-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
SMILESCOC(=O)c1ccc2c(c1)C=C(Br)C2.COCCBr.COCCn1c(Br)cc2cc(C(=O)OC)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)O)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H19NO3.C15H17NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-19-8-7-17-14-6-5-12(16(18)20-2)9-13(14)10-15(17)11-3-4-11;1-19-7-6-16-13-5-4-11(15(17)18)8-12(13)9-14(16)10-2-3-10;1-17-6-5-15-11-4-3-9(13(16)18-2)7-10(11)8-12(15)14;1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8;1-5-3-2-4/h5-6,9-11H,3-4,7-8H2,1-2H3;4-5,8-10H,2-3,6-7H2,1H3,(H,17,18);3-4,7-8H,5-6H2,1-2H3;2-4,6H,5H2,1H3;2-3H2,1H3
InChIKeyBQMZCXXNJWFYKC-UHFFFAOYSA-N
MW1236.89 g/mol
LogP12.44
Rot. Bonds17

About 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

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 (PubChem CID 157430838) has the molecular formula C58H66Br3N3O12 and a molecular weight of 1236.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157430838
Molecular FormulaC58H66Br3N3O12
Molecular Weight1236.89 g/mol
Exact Mass1233.22
IUPAC Name1-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
SMILESCOC(=O)c1ccc2c(c1)C=C(Br)C2.COCCBr.COCCn1c(Br)cc2cc(C(=O)OC)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)O)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H19NO3.C15H17NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-19-8-7-17-14-6-5-12(16(18)20-2)9-13(14)10-15(17)11-3-4-11;1-19-7-6-16-13-5-4-11(15(17)18)8-12(13)9-14(16)10-2-3-10;1-17-6-5-15-11-4-3-9(13(16)18-2)7-10(11)8-12(15)14;1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8;1-5-3-2-4/h5-6,9-11H,3-4,7-8H2,1-2H3;4-5,8-10H,2-3,6-7H2,1H3,(H,17,18);3-4,7-8H,5-6H2,1-2H3;2-4,6H,5H2,1H3;2-3H2,1H3
InChIKeyBQMZCXXNJWFYKC-UHFFFAOYSA-N
XLogP12.44
TPSA167.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.89
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[5-[3-[(4-Bromophenyl)methylamino]oxiran-2-yl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 123742898
3-[[4-[[5-(Methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid
CID 154688140
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol
CID 157408589
lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate
CID 157444807
5-Bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid
CID 157476651
2-Bromo-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 157749340
(1S)-1-(3-bromophenyl)ethanamine;1-[[4-(1-methoxycarbonylcyclopropyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;methyl 1-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]cyclopropane-1-carboxylate
CID 157759650
6-bromo-1H-indene-2-carboxylic acid;bromomethylcyclopropane;1-(cyclopropylmethyl)-6-ethenylindole-2-carbaldehyde;[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]methanol;methane;methyl 6-bromo-1-(cyclopropylmethyl)indole-2-carboxylate;methyl 6-bromo-1H-indene-2-carboxylate;methyl 1-(cyclopropylmethyl)-6-ethenylindole-2-carboxylate;sulfuric acid
CID 157809391
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methane;methanol
CID 157836819
Sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide
CID 158072324
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)C=C(Br)C2.COCCBr.COCCn1c(Br)cc2cc(C(=O)OC)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)O)ccc21.COCCn1c(C2CC2)cc2cc(C(=O)OC)ccc21.
What is the InChIKey of 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?
The InChIKey is BQMZCXXNJWFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.C15H17NO3.C13H14BrNO3.C11H9BrO2.C3H7BrO/c1-19-8-7-17-14-6-5-12(16(18)20-2)9-13(14)10-15(17)11-3-4-11;1-19-7-6-16-13-5-4-11(15(17)18)8-12(13)9-14(16)10-2-3-10;1-17-6-5-15-11-4-3-9(13(16)18-2)7-10(11)8-12(15)14;1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8;1-5-3-2-4/h5-6,9-11H,3-4,7-8H2,1-2H3;4-5,8-10H,2-3,6-7H2,1H3,(H,17,18);3-4,7-8H,5-6H2,1-2H3;2-4,6H,5H2,1H3;2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1236.89 g/mol, XLogP of 12.44, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157430838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).