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

C27H25ClN2O5 — CID 69115073

IUPAC2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25ClN2O5/c1-16-11-21(8-10-24(16)35-27(2,3)26(32)33)34-20-6-4-5-17(12-20)15-29-25(31)23-14-18-13-19(28)7-9-22(18)30-23/h4-14,30H,15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyQVDGHSYULCKALX-UHFFFAOYSA-N
MW492.96 g/mol
LogP6.09
Rot. Bonds8

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

2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 69115073) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID69115073
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H25ClN2O5/c1-16-11-21(8-10-24(16)35-27(2,3)26(32)33)34-20-6-4-5-17(12-20)15-29-25(31)23-14-18-13-19(28)7-9-22(18)30-23/h4-14,30H,15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyQVDGHSYULCKALX-UHFFFAOYSA-N
XLogP6.09
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853688
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853615
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207205
5-chloro-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1H-indole-2-carboxamide
CID 46558117
N-[(3-chlorophenyl)methyl]-5-fluoro-1H-indole-2-carboxamide
CID 21014514
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 46921201
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 113207547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 69115073) is 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is QVDGHSYULCKALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-16-11-21(8-10-24(16)35-27(2,3)26(32)33)34-20-6-4-5-17(12-20)15-29-25(31)23-14-18-13-19(28)7-9-22(18)30-23/h4-14,30H,15H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 492.96 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69115073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).