2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid

C23H25NO4 — CID 11314979

IUPAC2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIInChI=1S/C23H25NO4/c1-4-5-12-28-18-9-7-17(8-10-18)23(27)24-16(3)19(14-22(25)26)20-13-15(2)6-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)
InChIKeyGKSICVCQOHLSNK-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.75
Rot. Bonds7

About 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid

2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid (PubChem CID 11314979) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid
PubChem CID11314979
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIInChI=1S/C23H25NO4/c1-4-5-12-28-18-9-7-17(8-10-18)23(27)24-16(3)19(14-22(25)26)20-13-15(2)6-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)
InChIKeyGKSICVCQOHLSNK-UHFFFAOYSA-N
XLogP4.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid (CID 11314979) is 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid is CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1.
What is the InChIKey of 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid?
The InChIKey is GKSICVCQOHLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-5-12-28-18-9-7-17(8-10-18)23(27)24-16(3)19(14-22(25)26)20-13-15(2)6-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid?
2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid is sourced from PubChem (CID 11314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).