5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid

C43H49ClN4O10 — CID 166155263

IUPAC5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid
SMILESCc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCCOCCc3cc(C(=O)O)c(C(=O)O)c([N+](=O)[O-])c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C43H49ClN4O10/c1-24-20-29(21-25(2)37(24)44)57-18-10-14-31-30-12-9-13-32(35-26(3)45-46(8)27(35)4)38(30)47(39(31)42(53)58-43(5,6)7)16-11-17-56-19-15-28-22-33(40(49)50)36(41(51)52)34(23-28)48(54)55/h9,12-13,20-23H,10-11,14-19H2,1-8H3,(H,49,50)(H,51,52)
InChIKeyCJOOJNLAEUFUNH-UHFFFAOYSA-N
MW817.34 g/mol
LogP8.85
Rot. Bonds17

About 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid

5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid (PubChem CID 166155263) has the molecular formula C43H49ClN4O10 and a molecular weight of 817.34 g/mol. Its IUPAC name is 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid.

Molecular Properties

Compound Name5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid
PubChem CID166155263
Molecular FormulaC43H49ClN4O10
Molecular Weight817.34 g/mol
Exact Mass816.31
IUPAC Name5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid
SMILESCc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCCOCCc3cc(C(=O)O)c(C(=O)O)c([N+](=O)[O-])c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C43H49ClN4O10/c1-24-20-29(21-25(2)37(24)44)57-18-10-14-31-30-12-9-13-32(35-26(3)45-46(8)27(35)4)38(30)47(39(31)42(53)58-43(5,6)7)16-11-17-56-19-15-28-22-33(40(49)50)36(41(51)52)34(23-28)48(54)55/h9,12-13,20-23H,10-11,14-19H2,1-8H3,(H,49,50)(H,51,52)
InChIKeyCJOOJNLAEUFUNH-UHFFFAOYSA-N
XLogP8.85
TPSA185.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.34
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-((2-(dimethylamino)ethoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 90083070
Mcl-1 inhibitor 22
CID 142591175
US11447504, Example 33
CID 142591268
US11440923, Example 74
CID 142591959
US11478451, Example 125
CID 142591078
US11478451, Example 124
CID 142591121
US11286263, Example 36
CID 142591489
US11286263, Example 46
CID 142591493
US11286263, Example 31
CID 142591550
US11440923, Example 80
CID 142591890
US11440923, Example 82
CID 155123493
US11286263, Example 20
CID 156170109

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid?
The IUPAC name of 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid (CID 166155263) is 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid.
What is the SMILES notation for 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid?
The canonical SMILES for 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid is Cc1cc(OCCCc2c(C(=O)OC(C)(C)C)n(CCCOCCc3cc(C(=O)O)c(C(=O)O)c([N+](=O)[O-])c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid?
The InChIKey is CJOOJNLAEUFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN4O10/c1-24-20-29(21-25(2)37(24)44)57-18-10-14-31-30-12-9-13-32(35-26(3)45-46(8)27(35)4)38(30)47(39(31)42(53)58-43(5,6)7)16-11-17-56-19-15-28-22-33(40(49)50)36(41(51)52)34(23-28)48(54)55/h9,12-13,20-23H,10-11,14-19H2,1-8H3,(H,49,50)(H,51,52).
What are the key properties of 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid?
5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid has a molecular weight of 817.34 g/mol, XLogP of 8.85, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propoxy]ethyl]-3-nitrophthalic acid is sourced from PubChem (CID 166155263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).