2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid

C22H24N2O4 — CID 46214780

IUPAC2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid
SMILESCC(=O)Oc1cc2c(CC(=O)O)c(CN(C)C)n(C)c2cc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14(25)28-21-11-17-18(12-22(26)27)20(13-23(2)3)24(4)19(17)10-16(21)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,26,27)
InChIKeyUCDXMMUBTBWOIC-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.46
Rot. Bonds6

About 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid

2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid (PubChem CID 46214780) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid
PubChem CID46214780
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid
SMILESCC(=O)Oc1cc2c(CC(=O)O)c(CN(C)C)n(C)c2cc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14(25)28-21-11-17-18(12-22(26)27)20(13-23(2)3)24(4)19(17)10-16(21)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,26,27)
InChIKeyUCDXMMUBTBWOIC-UHFFFAOYSA-N
XLogP3.46
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid (CID 46214780) is 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid is CC(=O)Oc1cc2c(CC(=O)O)c(CN(C)C)n(C)c2cc1-c1ccccc1.
What is the InChIKey of 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid?
The InChIKey is UCDXMMUBTBWOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(25)28-21-11-17-18(12-22(26)27)20(13-23(2)3)24(4)19(17)10-16(21)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,26,27).
What are the key properties of 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid?
2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid has a molecular weight of 380.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyloxy-2-[(dimethylamino)methyl]-1-methyl-6-phenylindol-3-yl]acetic acid is sourced from PubChem (CID 46214780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).