[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate

C30H27ClF4N2O4 — CID 58787692

IUPAC[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CC3CCCCN3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-21(31)16-24(26)29(32)23-11-9-20(30(33,34)35)15-25(23)37(28(29)39)17-41-27(38)19-7-5-18(6-8-19)14-22-4-2-3-13-36-22/h5-12,15-16,22,36H,2-4,13-14,17H2,1H3/t22?,29-/m0/s1
InChIKeyIAHQCRKPSDNNBU-JKDDQTOVSA-N
MW591.00 g/mol
LogP6.43
Rot. Bonds7

About [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate

[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate (PubChem CID 58787692) has the molecular formula C30H27ClF4N2O4 and a molecular weight of 591.00 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate
PubChem CID58787692
Molecular FormulaC30H27ClF4N2O4
Molecular Weight591.00 g/mol
Exact Mass590.16
IUPAC Name[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CC3CCCCN3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-21(31)16-24(26)29(32)23-11-9-20(30(33,34)35)15-25(23)37(28(29)39)17-41-27(38)19-7-5-18(6-8-19)14-22-4-2-3-13-36-22/h5-12,15-16,22,36H,2-4,13-14,17H2,1H3/t22?,29-/m0/s1
InChIKeyIAHQCRKPSDNNBU-JKDDQTOVSA-N
XLogP6.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate?
The IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate (CID 58787692) is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate.
What is the SMILES notation for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate?
The canonical SMILES for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate is COc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CC3CCCCN3)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate?
The InChIKey is IAHQCRKPSDNNBU-JKDDQTOVSA-N. The full InChI is InChI=1S/C30H27ClF4N2O4/c1-40-26-12-10-21(31)16-24(26)29(32)23-11-9-20(30(33,34)35)15-25(23)37(28(29)39)17-41-27(38)19-7-5-18(6-8-19)14-22-4-2-3-13-36-22/h5-12,15-16,22,36H,2-4,13-14,17H2,1H3/t22?,29-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate?
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate has a molecular weight of 591.00 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate is sourced from PubChem (CID 58787692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).