2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid

C24H27F3N4O3 — CID 171840454

IUPAC2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C24H27F3N4O3/c1-14-9-21(34-2)18(16-5-6-29-22(14)16)11-31-8-7-30(13-24(25,26)27)12-20(31)15-3-4-17(23(32)33)19(28)10-15/h3-6,9-10,20,29H,7-8,11-13,28H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyZKRQGMIUSCTPPU-HXUWFJFHSA-N
MW476.50 g/mol
LogP4.19
Rot. Bonds6

About 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid

2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid (PubChem CID 171840454) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
PubChem CID171840454
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C24H27F3N4O3/c1-14-9-21(34-2)18(16-5-6-29-22(14)16)11-31-8-7-30(13-24(25,26)27)12-20(31)15-3-4-17(23(32)33)19(28)10-15/h3-6,9-10,20,29H,7-8,11-13,28H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyZKRQGMIUSCTPPU-HXUWFJFHSA-N
XLogP4.19
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
CID 171840457
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
4-[1-[(7-chloro-5-methoxy-1H-indol-4-yl)methyl]-4-(2,2-difluoroethyl)piperazin-2-yl]-2-methylbenzoic acid
CID 171840099
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The IUPAC name of 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) is 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The InChIKey is ZKRQGMIUSCTPPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-14-9-21(34-2)18(16-5-6-29-22(14)16)11-31-8-7-30(13-24(25,26)27)12-20(31)15-3-4-17(23(32)33)19(28)10-15/h3-6,9-10,20,29H,7-8,11-13,28H2,1-2H3,(H,32,33)/t20-/m1/s1.
What are the key properties of 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid is sourced from PubChem (CID 171840454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).