methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate

C30H33BrFNO4 — CID 123408376

IUPACmethyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)cn(CC(=Cc3cc(F)ccc3Br)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C30H33BrFNO4/c1-30(2,3)37-29(35)22(14-21-15-23(32)11-13-26(21)31)17-33-18-25(19-8-6-5-7-9-19)24-12-10-20(16-27(24)33)28(34)36-4/h10-16,18-19H,5-9,17H2,1-4H3
InChIKeyURYBUUBGDTXRFR-UHFFFAOYSA-N
MW570.50 g/mol
LogP7.80
Rot. Bonds6

About methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate

methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate (PubChem CID 123408376) has the molecular formula C30H33BrFNO4 and a molecular weight of 570.50 g/mol. Its IUPAC name is methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
PubChem CID123408376
Molecular FormulaC30H33BrFNO4
Molecular Weight570.50 g/mol
Exact Mass569.16
IUPAC Namemethyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)cn(CC(=Cc3cc(F)ccc3Br)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C30H33BrFNO4/c1-30(2,3)37-29(35)22(14-21-15-23(32)11-13-26(21)31)17-33-18-25(19-8-6-5-7-9-19)24-12-10-20(16-27(24)33)28(34)36-4/h10-16,18-19H,5-9,17H2,1-4H3
InChIKeyURYBUUBGDTXRFR-UHFFFAOYSA-N
XLogP7.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate?
The IUPAC name of methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate (CID 123408376) is methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate?
The canonical SMILES for methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)cn(CC(=Cc3cc(F)ccc3Br)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate?
The InChIKey is URYBUUBGDTXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFNO4/c1-30(2,3)37-29(35)22(14-21-15-23(32)11-13-26(21)31)17-33-18-25(19-8-6-5-7-9-19)24-12-10-20(16-27(24)33)28(34)36-4/h10-16,18-19H,5-9,17H2,1-4H3.
What are the key properties of methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate?
methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate has a molecular weight of 570.50 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-bromo-5-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-3-cyclohexylindole-6-carboxylate is sourced from PubChem (CID 123408376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).