1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid

C22H23ClN2O5 — CID 155988662

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid
SMILESCCc1c(C(=O)O)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H23ClN2O5/c1-4-17-18-12-15(25(28)29)6-7-19(18)24(21(17)22(26)27)8-5-9-30-16-10-13(2)20(23)14(3)11-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,26,27)
InChIKeyDOFALLDICVEQJK-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.55
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid (PubChem CID 155988662) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid
PubChem CID155988662
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid
SMILESCCc1c(C(=O)O)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H23ClN2O5/c1-4-17-18-12-15(25(28)29)6-7-19(18)24(21(17)22(26)27)8-5-9-30-16-10-13(2)20(23)14(3)11-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,26,27)
InChIKeyDOFALLDICVEQJK-UHFFFAOYSA-N
XLogP5.55
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 164614027
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 175655947
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 167092573
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
CID 11519043
ethyl 2-methyl-1-[(4-nitrophenyl)methyl]-5-(3-piperidin-1-ylpropoxy)indole-3-carboxylate
CID 127032337
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid (CID 155988662) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid is CCc1c(C(=O)O)n(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid?
The InChIKey is DOFALLDICVEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-4-17-18-12-15(25(28)29)6-7-19(18)24(21(17)22(26)27)8-5-9-30-16-10-13(2)20(23)14(3)11-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,26,27).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid has a molecular weight of 430.89 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid is sourced from PubChem (CID 155988662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).