2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid

C26H25Cl2F2IN2O4 — CID 146493865

IUPAC2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(OC(F)(F)I)cc2c1c(Cc1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)cn2C
InChIInChI=1S/C26H25Cl2F2IN2O4/c1-14-9-17(37-26(29,30)31)12-21-23(14)16(13-32(21)2)11-19-20(27)4-3-18(24(19)28)25(36)33-7-5-15(6-8-33)10-22(34)35/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3,(H,34,35)
InChIKeyCOEJFFCYPABREI-UHFFFAOYSA-N
MW665.30 g/mol
LogP7.08
Rot. Bonds7

About 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid

2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid (PubChem CID 146493865) has the molecular formula C26H25Cl2F2IN2O4 and a molecular weight of 665.30 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
PubChem CID146493865
Molecular FormulaC26H25Cl2F2IN2O4
Molecular Weight665.30 g/mol
Exact Mass664.02
IUPAC Name2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(OC(F)(F)I)cc2c1c(Cc1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)cn2C
InChIInChI=1S/C26H25Cl2F2IN2O4/c1-14-9-17(37-26(29,30)31)12-21-23(14)16(13-32(21)2)11-19-20(27)4-3-18(24(19)28)25(36)33-7-5-15(6-8-33)10-22(34)35/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3,(H,34,35)
InChIKeyCOEJFFCYPABREI-UHFFFAOYSA-N
XLogP7.08
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.30
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 160979594
2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid
CID 154019837
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 163679362
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
2-[1-[4,6-dichloro-5-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid
CID 162613835
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid (CID 146493865) is 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid is Cc1cc(OC(F)(F)I)cc2c1c(Cc1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)cn2C.
What is the InChIKey of 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is COEJFFCYPABREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F2IN2O4/c1-14-9-17(37-26(29,30)31)12-21-23(14)16(13-32(21)2)11-19-20(27)4-3-18(24(19)28)25(36)33-7-5-15(6-8-33)10-22(34)35/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid?
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 665.30 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146493865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).