3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid

C25H22ClFN2O3 — CID 70053116

IUPAC3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid
SMILESNCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(OCc3ccc(F)cc3Cl)cc12
InChIInChI=1S/C25H22ClFN2O3/c26-23-11-20(27)5-4-19(23)15-32-21-6-7-24-22(12-21)18(8-9-28)14-29(24)13-16-2-1-3-17(10-16)25(30)31/h1-7,10-12,14H,8-9,13,15,28H2,(H,30,31)
InChIKeyVOAXPGSTSURUSP-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.26
Rot. Bonds8

About 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid

3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid (PubChem CID 70053116) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid
PubChem CID70053116
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid
SMILESNCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(OCc3ccc(F)cc3Cl)cc12
InChIInChI=1S/C25H22ClFN2O3/c26-23-11-20(27)5-4-19(23)15-32-21-6-7-24-22(12-21)18(8-9-28)14-29(24)13-16-2-1-3-17(10-16)25(30)31/h1-7,10-12,14H,8-9,13,15,28H2,(H,30,31)
InChIKeyVOAXPGSTSURUSP-UHFFFAOYSA-N
XLogP5.26
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053001
2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 86583593
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
3-(2-aminoethyl)-1-benzylindol-5-ol
CID 175444394
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 70053002
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
2-[1-[(2-chloro-5-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 102620112

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid (CID 70053116) is 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid is NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(OCc3ccc(F)cc3Cl)cc12.
What is the InChIKey of 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The InChIKey is VOAXPGSTSURUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c26-23-11-20(27)5-4-19(23)15-32-21-6-7-24-22(12-21)18(8-9-28)14-29(24)13-16-2-1-3-17(10-16)25(30)31/h1-7,10-12,14H,8-9,13,15,28H2,(H,30,31).
What are the key properties of 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid?
3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid has a molecular weight of 452.91 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70053116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).