3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid

C37H35F3N2O4 — CID 122189576

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C37H35F3N2O4/c1-4-5-32(25-10-12-26(13-11-25)36(45)41-19-18-35(43)44)42-22-31(30-21-28(37(38,39)40)15-17-34(30)46-3)29-16-14-27(20-33(29)42)24-8-6-23(2)7-9-24/h6-17,20-22,32H,4-5,18-19H2,1-3H3,(H,41,45)(H,43,44)
InChIKeyMZAPCEDIBZJFHN-UHFFFAOYSA-N
MW628.69 g/mol
LogP8.91
Rot. Bonds11

About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189576) has the molecular formula C37H35F3N2O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189576
Molecular FormulaC37H35F3N2O4
Molecular Weight628.69 g/mol
Exact Mass628.25
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C37H35F3N2O4/c1-4-5-32(25-10-12-26(13-11-25)36(45)41-19-18-35(43)44)42-22-31(30-21-28(37(38,39)40)15-17-34(30)46-3)29-16-14-27(20-33(29)42)24-8-6-23(2)7-9-24/h6-17,20-22,32H,4-5,18-19H2,1-3H3,(H,41,45)(H,43,44)
InChIKeyMZAPCEDIBZJFHN-UHFFFAOYSA-N
XLogP8.91
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Iptacopan
CID 90467622
iptacopan hydrochloride anhydrous
CID 117823351
6,7-Dimethyl-3-((methyl-(2-(methyl-((1-(3-(trifluoromethyl)phenyl)indol-3-yl)methyl)amino)ethyl)amino)methyl)chromen-4-one
CID 5327044
4-[5-(2-Cyclopentyl-acetylamino)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoic acid
CID 14626842
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
US9682968, Example-21a
CID 117822706
2-phenoxybenzoyltryptophan derivative, R3C2
CID 44176151
2-phenoxybenzoyltryptophan derivative, R3C3
CID 44176152
(S)-4-(1-(1-(3-chloro-5-(trifluoromethoxy)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890658
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189576) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is MZAPCEDIBZJFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O4/c1-4-5-32(25-10-12-26(13-11-25)36(45)41-19-18-35(43)44)42-22-31(30-21-28(37(38,39)40)15-17-34(30)46-3)29-16-14-27(20-33(29)42)24-8-6-23(2)7-9-24/h6-17,20-22,32H,4-5,18-19H2,1-3H3,(H,41,45)(H,43,44).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 628.69 g/mol, XLogP of 8.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).