3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

C34H43NO7 — CID 67541988

IUPAC3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2c(C)c(C(=O)CCCCC(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C34H43NO7/c1-4-5-6-7-8-9-12-25-15-18-28(19-16-25)42-23-27(36)22-35-24(2)33(31(37)13-10-11-14-32(38)41-3)29-21-26(34(39)40)17-20-30(29)35/h15-21H,4-14,22-23H2,1-3H3,(H,39,40)
InChIKeyMIXCWUIMYCBUGW-UHFFFAOYSA-N
MW577.72 g/mol
LogP7.12
Rot. Bonds19

About 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 67541988) has the molecular formula C34H43NO7 and a molecular weight of 577.72 g/mol. Its IUPAC name is 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID67541988
Molecular FormulaC34H43NO7
Molecular Weight577.72 g/mol
Exact Mass577.30
IUPAC Name3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2c(C)c(C(=O)CCCCC(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C34H43NO7/c1-4-5-6-7-8-9-12-25-15-18-28(19-16-25)42-23-27(36)22-35-24(2)33(31(37)13-10-11-14-32(38)41-3)29-21-26(34(39)40)17-20-30(29)35/h15-21H,4-14,22-23H2,1-3H3,(H,39,40)
InChIKeyMIXCWUIMYCBUGW-UHFFFAOYSA-N
XLogP7.12
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid with MolForge

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Related Compounds

4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
CID 59497958
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
(4-hexadecylphenyl) dodecanoate
CID 70230954
2-(4-octylphenoxy)acetic acid
CID 27145
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
2-tert-butyl-1-[2-hydroxy-3-(4-octylphenoxy)propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)indole-5-carboxylic acid
CID 67541870

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 67541988) is 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2c(C)c(C(=O)CCCCC(=O)OC)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is MIXCWUIMYCBUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO7/c1-4-5-6-7-8-9-12-25-15-18-28(19-16-25)42-23-27(36)22-35-24(2)33(31(37)13-10-11-14-32(38)41-3)29-21-26(34(39)40)17-20-30(29)35/h15-21H,4-14,22-23H2,1-3H3,(H,39,40).
What are the key properties of 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?
3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 577.72 g/mol, XLogP of 7.12, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 67541988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).