2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid

C27H24N2O3 — CID 2949471

IUPAC2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid
SMILESCn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H24N2O3/c1-28-15-21(18-9-3-6-12-23(18)28)27(20-11-5-8-14-25(20)32-17-26(30)31)22-16-29(2)24-13-7-4-10-19(22)24/h3-16,27H,17H2,1-2H3,(H,30,31)
InChIKeyVDXSDJGKEGVTBB-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.31
Rot. Bonds6

About 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid

2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid (PubChem CID 2949471) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid
PubChem CID2949471
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid
SMILESCn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H24N2O3/c1-28-15-21(18-9-3-6-12-23(18)28)27(20-11-5-8-14-25(20)32-17-26(30)31)22-16-29(2)24-13-7-4-10-19(22)24/h3-16,27H,17H2,1-2H3,(H,30,31)
InChIKeyVDXSDJGKEGVTBB-UHFFFAOYSA-N
XLogP5.31
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid (CID 2949471) is 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid is Cn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid?
The InChIKey is VDXSDJGKEGVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-28-15-21(18-9-3-6-12-23(18)28)27(20-11-5-8-14-25(20)32-17-26(30)31)22-16-29(2)24-13-7-4-10-19(22)24/h3-16,27H,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid?
2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(1-methylindol-3-yl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2949471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).