ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid

C25H32FN3O3 — CID 171840457

IUPACethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
SMILESCC.COc1cc(C)c2[nH]ccc2c1CN1CCN(C)CC1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H26FN3O3.C2H6/c1-14-10-21(30-3)18(16-6-7-25-22(14)16)12-27-9-8-26(2)13-20(27)15-4-5-17(23(28)29)19(24)11-15;1-2/h4-7,10-11,20,25H,8-9,12-13H2,1-3H3,(H,28,29);1-2H3
InChIKeyAQWUYEMPJPSATI-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.84
Rot. Bonds5

About ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid

ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid (PubChem CID 171840457) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid.

Molecular Properties

Compound Nameethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
PubChem CID171840457
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Nameethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
SMILESCC.COc1cc(C)c2[nH]ccc2c1CN1CCN(C)CC1c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H26FN3O3.C2H6/c1-14-10-21(30-3)18(16-6-7-25-22(14)16)12-27-9-8-26(2)13-20(27)15-4-5-17(23(28)29)19(24)11-15;1-2/h4-7,10-11,20,25H,8-9,12-13H2,1-3H3,(H,28,29);1-2H3
InChIKeyAQWUYEMPJPSATI-UHFFFAOYSA-N
XLogP4.84
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-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-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
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
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
CID 171840099
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
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid?
The IUPAC name of ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid (CID 171840457) is ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid.
What is the SMILES notation for ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid?
The canonical SMILES for ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid is CC.COc1cc(C)c2[nH]ccc2c1CN1CCN(C)CC1c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid?
The InChIKey is AQWUYEMPJPSATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3.C2H6/c1-14-10-21(30-3)18(16-6-7-25-22(14)16)12-27-9-8-26(2)13-20(27)15-4-5-17(23(28)29)19(24)11-15;1-2/h4-7,10-11,20,25H,8-9,12-13H2,1-3H3,(H,28,29);1-2H3.
What are the key properties of ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid?
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid has a molecular weight of 441.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid is sourced from PubChem (CID 171840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).