3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid

C30H31ClN2O4 — CID 69115921

IUPAC3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCCc1c(C(=O)NC(C)c2cccc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C30H31ClN2O4/c1-4-6-25-26-17-22(31)11-13-27(26)33-29(25)30(36)32-19(3)21-7-5-8-23(16-21)37-24-12-9-20(18(2)15-24)10-14-28(34)35/h5,7-9,11-13,15-17,19,33H,4,6,10,14H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyYYLNXEJIIZZLKV-UHFFFAOYSA-N
MW519.04 g/mol
LogP7.38
Rot. Bonds10

About 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 69115921) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID69115921
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Name3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCCc1c(C(=O)NC(C)c2cccc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C30H31ClN2O4/c1-4-6-25-26-17-22(31)11-13-27(26)33-29(25)30(36)32-19(3)21-7-5-8-23(16-21)37-24-12-9-20(18(2)15-24)10-14-28(34)35/h5,7-9,11-13,15-17,19,33H,4,6,10,14H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyYYLNXEJIIZZLKV-UHFFFAOYSA-N
XLogP7.38
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
CID 143058664
3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853620
3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 58853803
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
5-chloro-3-iodo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 58475128
4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid
CID 67834191
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 162645271
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853583

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid (CID 69115921) is 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid is CCCc1c(C(=O)NC(C)c2cccc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is YYLNXEJIIZZLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-4-6-25-26-17-22(31)11-13-27(26)33-29(25)30(36)32-19(3)21-7-5-8-23(16-21)37-24-12-9-20(18(2)15-24)10-14-28(34)35/h5,7-9,11-13,15-17,19,33H,4,6,10,14H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 519.04 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 69115921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).