4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid

C24H26ClF2N3O3 — CID 171840099

IUPAC4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
SMILESCOc1cc(Cl)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H26ClF2N3O3/c1-14-9-15(3-4-16(14)24(31)32)20-12-29(13-22(26)27)7-8-30(20)11-18-17-5-6-28-23(17)19(25)10-21(18)33-2/h3-6,9-10,20,22,28H,7-8,11-13H2,1-2H3,(H,31,32)
InChIKeyLUODCUOHVFBCCC-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.96
Rot. Bonds7

About 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid

4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid (PubChem CID 171840099) has the molecular formula C24H26ClF2N3O3 and a molecular weight of 477.94 g/mol. Its IUPAC name is 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
PubChem CID171840099
Molecular FormulaC24H26ClF2N3O3
Molecular Weight477.94 g/mol
Exact Mass477.16
IUPAC Name4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
SMILESCOc1cc(Cl)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H26ClF2N3O3/c1-14-9-15(3-4-16(14)24(31)32)20-12-29(13-22(26)27)7-8-30(20)11-18-17-5-6-28-23(17)19(25)10-21(18)33-2/h3-6,9-10,20,22,28H,7-8,11-13H2,1-2H3,(H,31,32)
InChIKeyLUODCUOHVFBCCC-UHFFFAOYSA-N
XLogP4.96
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
CID 171840585
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
CID 171840608
4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840795
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840643
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
CID 171840457
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
CID 171840454
2-amino-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
(2,5-dioxopyrrolidin-1-yl) 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]-2-methylbenzoate
CID 176667567
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid (CID 171840099) is 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid is COc1cc(Cl)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid?
The InChIKey is LUODCUOHVFBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3/c1-14-9-15(3-4-16(14)24(31)32)20-12-29(13-22(26)27)7-8-30(20)11-18-17-5-6-28-23(17)19(25)10-21(18)33-2/h3-6,9-10,20,22,28H,7-8,11-13H2,1-2H3,(H,31,32).
What are the key properties of 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid?
4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid has a molecular weight of 477.94 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 171840099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).