2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid

C26H25NO2 — CID 15129911

IUPAC2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25NO2/c1-2-3-9-22-17-21-8-4-7-12-25(21)27(22)18-19-13-15-20(16-14-19)23-10-5-6-11-24(23)26(28)29/h4-8,10-17H,2-3,9,18H2,1H3,(H,28,29)
InChIKeyQRAHMDAQLMKHFS-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.40
Rot. Bonds7

About 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15129911) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15129911
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25NO2/c1-2-3-9-22-17-21-8-4-7-12-25(21)27(22)18-19-13-15-20(16-14-19)23-10-5-6-11-24(23)26(28)29/h4-8,10-17H,2-3,9,18H2,1H3,(H,28,29)
InChIKeyQRAHMDAQLMKHFS-UHFFFAOYSA-N
XLogP6.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid (CID 15129911) is 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid is CCCCc1cc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is QRAHMDAQLMKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-3-9-22-17-21-8-4-7-12-25(21)27(22)18-19-13-15-20(16-14-19)23-10-5-6-11-24(23)26(28)29/h4-8,10-17H,2-3,9,18H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butylindol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15129911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).