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

C24H28FN3O4 — CID 171559777

IUPAC4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1NN1CC[C@@H](OCCF)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28FN3O4/c1-15-13-21(31-2)23(19-7-10-26-22(15)19)27-28-11-8-18(32-12-9-25)14-20(28)16-3-5-17(6-4-16)24(29)30/h3-7,10,13,18,20,26-27H,8-9,11-12,14H2,1-2H3,(H,29,30)/t18-,20+/m1/s1
InChIKeyVWEYOJFELNZQTA-QUCCMNQESA-N
MW441.50 g/mol
LogP4.70
Rot. Bonds8

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

4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid (PubChem CID 171559777) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
PubChem CID171559777
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1NN1CC[C@@H](OCCF)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28FN3O4/c1-15-13-21(31-2)23(19-7-10-26-22(15)19)27-28-11-8-18(32-12-9-25)14-20(28)16-3-5-17(6-4-16)24(29)30/h3-7,10,13,18,20,26-27H,8-9,11-12,14H2,1-2H3,(H,29,30)/t18-,20+/m1/s1
InChIKeyVWEYOJFELNZQTA-QUCCMNQESA-N
XLogP4.70
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid (CID 171559777) is 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1NN1CC[C@@H](OCCF)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid?
The InChIKey is VWEYOJFELNZQTA-QUCCMNQESA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-15-13-21(31-2)23(19-7-10-26-22(15)19)27-28-11-8-18(32-12-9-25)14-20(28)16-3-5-17(6-4-16)24(29)30/h3-7,10,13,18,20,26-27H,8-9,11-12,14H2,1-2H3,(H,29,30)/t18-,20+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid?
4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid has a molecular weight of 441.50 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 171559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).