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

C27H31F2N3O5 — CID 171840585

IUPAC4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(OC2COC2)c1
InChIInChI=1S/C27H31F2N3O5/c1-16-9-23(35-2)21(19-5-6-30-26(16)19)11-32-8-7-31(13-25(28)29)12-22(32)17-3-4-20(27(33)34)24(10-17)37-18-14-36-15-18/h3-6,9-10,18,22,25,30H,7-8,11-15H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyLWMUQZWOLWYYNY-JOCHJYFZSA-N
MW515.56 g/mol
LogP4.08
Rot. Bonds9

About 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

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 (PubChem CID 171840585) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
PubChem CID171840585
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(OC2COC2)c1
InChIInChI=1S/C27H31F2N3O5/c1-16-9-23(35-2)21(19-5-6-30-26(16)19)11-32-8-7-31(13-25(28)29)12-22(32)17-3-4-20(27(33)34)24(10-17)37-18-14-36-15-18/h3-6,9-10,18,22,25,30H,7-8,11-15H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyLWMUQZWOLWYYNY-JOCHJYFZSA-N
XLogP4.08
TPSA87.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
CID 171840099
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
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
CID 171840457
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
CID 171840789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)c(OC2COC2)c1.
What is the InChIKey of 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?
The InChIKey is LWMUQZWOLWYYNY-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-16-9-23(35-2)21(19-5-6-30-26(16)19)11-32-8-7-31(13-25(28)29)12-22(32)17-3-4-20(27(33)34)24(10-17)37-18-14-36-15-18/h3-6,9-10,18,22,25,30H,7-8,11-15H2,1-2H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.56 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171840585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).