2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid

C31H42ClNO3 — CID 20529167

IUPAC2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCCCCCCCCCCn1c(C)c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C31H42ClNO3/c1-5-6-7-8-9-10-11-12-13-14-21-33-23(2)29(24-15-17-25(32)18-16-24)27-22-26(19-20-28(27)33)36-31(3,4)30(34)35/h15-20,22H,5-14,21H2,1-4H3,(H,34,35)
InChIKeyJLLQRUGTIGNMGU-UHFFFAOYSA-N
MW512.13 g/mol
LogP9.43
Rot. Bonds15

About 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid

2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 20529167) has the molecular formula C31H42ClNO3 and a molecular weight of 512.13 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid
PubChem CID20529167
Molecular FormulaC31H42ClNO3
Molecular Weight512.13 g/mol
Exact Mass511.29
IUPAC Name2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCCCCCCCCCCn1c(C)c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C31H42ClNO3/c1-5-6-7-8-9-10-11-12-13-14-21-33-23(2)29(24-15-17-25(32)18-16-24)27-22-26(19-20-28(27)33)36-31(3,4)30(34)35/h15-20,22H,5-14,21H2,1-4H3,(H,34,35)
InChIKeyJLLQRUGTIGNMGU-UHFFFAOYSA-N
XLogP9.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.13
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1,2-dimethyl-3-(4-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid
CID 20529195
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
3-(2-chlorophenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindole
CID 56608954
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
CID 131878857
CID 131878857
2-(5-methoxy-2-methyl-1-octylindol-3-yl)acetohydrazide
CID 70239958
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
CID 46878787
2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
CID 20529134
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethoxy)indol-1-yl]acetic acid
CID 68616764

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid (CID 20529167) is 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid is CCCCCCCCCCCCn1c(C)c(-c2ccc(Cl)cc2)c2cc(OC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is JLLQRUGTIGNMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClNO3/c1-5-6-7-8-9-10-11-12-13-14-21-33-23(2)29(24-15-17-25(32)18-16-24)27-22-26(19-20-28(27)33)36-31(3,4)30(34)35/h15-20,22H,5-14,21H2,1-4H3,(H,34,35).
What are the key properties of 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid?
2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 512.13 g/mol, XLogP of 9.43, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 20529167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).