2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C29H29ClN2O5 — CID 58853688

IUPAC2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H29ClN2O5/c1-17-13-22(10-12-25(17)37-29(3,4)28(34)35)36-21-8-6-7-19(14-21)16-31-27(33)26-18(2)23-15-20(30)9-11-24(23)32(26)5/h6-15H,16H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyVJFXESPLQJVHLC-UHFFFAOYSA-N
MW521.01 g/mol
LogP6.41
Rot. Bonds8

About 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58853688) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58853688
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H29ClN2O5/c1-17-13-22(10-12-25(17)37-29(3,4)28(34)35)36-21-8-6-7-19(14-21)16-31-27(33)26-18(2)23-15-20(30)9-11-24(23)32(26)5/h6-15H,16H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyVJFXESPLQJVHLC-UHFFFAOYSA-N
XLogP6.41
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853615
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11352791
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058601
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
5-chloro-1,3-dimethyl-N-(2-thiophen-2-ylethyl)indole-2-carboxamide
CID 16646005
3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
CID 143058664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58853688) is 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VJFXESPLQJVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-17-13-22(10-12-25(17)37-29(3,4)28(34)35)36-21-8-6-7-19(14-21)16-31-27(33)26-18(2)23-15-20(30)9-11-24(23)32(26)5/h6-15H,16H2,1-5H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 521.01 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58853688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).