2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid

C22H23NO4 — CID 10361472

IUPAC2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIInChI=1S/C22H23NO4/c1-3-4-12-27-18-10-8-16(9-11-18)22(26)23-15(2)13-19-17(14-21(24)25)6-5-7-20(19)23/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25)
InChIKeyHSIPEEIFZHZSBZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.44
Rot. Bonds7

About 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid

2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid (PubChem CID 10361472) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid
PubChem CID10361472
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIInChI=1S/C22H23NO4/c1-3-4-12-27-18-10-8-16(9-11-18)22(26)23-15(2)13-19-17(14-21(24)25)6-5-7-20(19)23/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25)
InChIKeyHSIPEEIFZHZSBZ-UHFFFAOYSA-N
XLogP4.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.44
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-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid (CID 10361472) is 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid is CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1.
What is the InChIKey of 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid?
The InChIKey is HSIPEEIFZHZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-4-12-27-18-10-8-16(9-11-18)22(26)23-15(2)13-19-17(14-21(24)25)6-5-7-20(19)23/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid?
2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 4.44, 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-methylindol-4-yl]acetic acid is sourced from PubChem (CID 10361472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).