methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate

C24H29BrN2O5 — CID 21105283

IUPACmethyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(C(=O)CBr)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C24H29BrN2O5/c1-31-24(30)17-7-8-18-19(13-17)27(15-21(29)26-9-11-32-12-10-26)23(20(28)14-25)22(18)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3
InChIKeyDONPZFGUZKFHOM-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate

methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate (PubChem CID 21105283) has the molecular formula C24H29BrN2O5 and a molecular weight of 505.41 g/mol. Its IUPAC name is methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
PubChem CID21105283
Molecular FormulaC24H29BrN2O5
Molecular Weight505.41 g/mol
Exact Mass504.13
IUPAC Namemethyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(C(=O)CBr)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C24H29BrN2O5/c1-31-24(30)17-7-8-18-19(13-17)27(15-21(29)26-9-11-32-12-10-26)23(20(28)14-25)22(18)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3
InChIKeyDONPZFGUZKFHOM-UHFFFAOYSA-N
XLogP3.91
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide
CID 10075164
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(6-phenylnaphthalen-2-yl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-(6-hydroxynaphthalen-2-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]indole-6-carboxylate
CID 158184456
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
N-tert-butylsulfonyl-3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide
CID 71816842
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
3-cyclohexyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 11455732
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 143592337
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl chloride;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 158147564
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?
The IUPAC name of methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate (CID 21105283) is methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(C(=O)CBr)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?
The InChIKey is DONPZFGUZKFHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O5/c1-31-24(30)17-7-8-18-19(13-17)27(15-21(29)26-9-11-32-12-10-26)23(20(28)14-25)22(18)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3.
What are the key properties of methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?
methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate has a molecular weight of 505.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 21105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).