4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid

C51H56F4N4O8 — CID 159260205

IUPAC4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H32F2N2O5.C23H24F2N2O3/c1-17-14-23(36-5)21(20-10-12-32(24(17)20)26(35)37-27(2,3)4)16-31-13-11-28(29,30)15-22(31)18-6-8-19(9-7-18)25(33)34;1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h6-10,12,14,22H,11,13,15-16H2,1-5H3,(H,33,34);3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29)
InChIKeyKWKHCYDCMGAQFL-UHFFFAOYSA-N
MW929.02 g/mol
LogP11.57
Rot. Bonds10

About 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid

4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid (PubChem CID 159260205) has the molecular formula C51H56F4N4O8 and a molecular weight of 929.02 g/mol. Its IUPAC name is 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid
PubChem CID159260205
Molecular FormulaC51H56F4N4O8
Molecular Weight929.02 g/mol
Exact Mass928.40
IUPAC Name4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H32F2N2O5.C23H24F2N2O3/c1-17-14-23(36-5)21(20-10-12-32(24(17)20)26(35)37-27(2,3)4)16-31-13-11-28(29,30)15-22(31)18-6-8-19(9-7-18)25(33)34;1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h6-10,12,14,22H,11,13,15-16H2,1-5H3,(H,33,34);3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29)
InChIKeyKWKHCYDCMGAQFL-UHFFFAOYSA-N
XLogP11.57
TPSA146.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.02
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid with MolForge

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Related Compounds

Iptacopan
CID 90467622
iptacopan hydrochloride anhydrous
CID 117823351
US9682968, Example-21a
CID 117822706
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1548411
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate
CID 10580160
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
US9682968, Example-17-8
CID 90467897
Iptacopan Hydrochloride
CID 156613702
N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532893
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682158
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682160
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189575

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid (CID 159260205) is 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(F)(F)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid?
The InChIKey is KWKHCYDCMGAQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O5.C23H24F2N2O3/c1-17-14-23(36-5)21(20-10-12-32(24(17)20)26(35)37-27(2,3)4)16-31-13-11-28(29,30)15-22(31)18-6-8-19(9-7-18)25(33)34;1-14-11-20(30-2)18(17-7-9-26-21(14)17)13-27-10-8-23(24,25)12-19(27)15-3-5-16(6-4-15)22(28)29/h6-10,12,14,22H,11,13,15-16H2,1-5H3,(H,33,34);3-7,9,11,19,26H,8,10,12-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid?
4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid has a molecular weight of 929.02 g/mol, XLogP of 11.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 159260205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).