methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate

C22H27BrFNO4 — CID 68926954

IUPACmethyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c(Br)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H27BrFNO4/c1-22(2,3)29-18(26)12-25-17-11-13(21(27)28-4)9-10-15(17)19(20(25)23)14-7-5-6-8-16(14)24/h9-11,14,16H,5-8,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyZKJRNCJPDOKFTP-HOCLYGCPSA-N
MW468.36 g/mol
LogP5.53
Rot. Bonds4

About methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate

methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate (PubChem CID 68926954) has the molecular formula C22H27BrFNO4 and a molecular weight of 468.36 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
PubChem CID68926954
Molecular FormulaC22H27BrFNO4
Molecular Weight468.36 g/mol
Exact Mass467.11
IUPAC Namemethyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c(Br)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H27BrFNO4/c1-22(2,3)29-18(26)12-25-17-11-13(21(27)28-4)9-10-15(17)19(20(25)23)14-7-5-6-8-16(14)24/h9-11,14,16H,5-8,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyZKJRNCJPDOKFTP-HOCLYGCPSA-N
XLogP5.53
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate (CID 68926954) is methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c(Br)n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The InChIKey is ZKJRNCJPDOKFTP-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H27BrFNO4/c1-22(2,3)29-18(26)12-25-17-11-13(21(27)28-4)9-10-15(17)19(20(25)23)14-7-5-6-8-16(14)24/h9-11,14,16H,5-8,12H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 68926954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).