methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

C28H32F2N2O3 — CID 171663470

IUPACmethyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](C3CC(F)(F)C3)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C28H32F2N2O3/c1-17-12-25(34-2)23(22-8-10-31-26(17)22)16-32-11-9-20(21-14-28(29,30)15-21)13-24(32)18-4-6-19(7-5-18)27(33)35-3/h4-8,10,12,20-21,24,31H,9,11,13-16H2,1-3H3/t20-,24-/m0/s1
InChIKeyVTZZGWSKTBGREO-RDPSFJRHSA-N
MW482.57 g/mol
LogP6.27
Rot. Bonds6

About methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (PubChem CID 171663470) has the molecular formula C28H32F2N2O3 and a molecular weight of 482.57 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
PubChem CID171663470
Molecular FormulaC28H32F2N2O3
Molecular Weight482.57 g/mol
Exact Mass482.24
IUPAC Namemethyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](C3CC(F)(F)C3)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C28H32F2N2O3/c1-17-12-25(34-2)23(22-8-10-31-26(17)22)16-32-11-9-20(21-14-28(29,30)15-21)13-24(32)18-4-6-19(7-5-18)27(33)35-3/h4-8,10,12,20-21,24,31H,9,11,13-16H2,1-3H3/t20-,24-/m0/s1
InChIKeyVTZZGWSKTBGREO-RDPSFJRHSA-N
XLogP6.27
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (CID 171663470) is methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C[C@@H](C3CC(F)(F)C3)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The InChIKey is VTZZGWSKTBGREO-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H32F2N2O3/c1-17-12-25(34-2)23(22-8-10-31-26(17)22)16-32-11-9-20(21-14-28(29,30)15-21)13-24(32)18-4-6-19(7-5-18)27(33)35-3/h4-8,10,12,20-21,24,31H,9,11,13-16H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate has a molecular weight of 482.57 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-4-(3,3-difluorocyclobutyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is sourced from PubChem (CID 171663470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).