3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid

C23H31NO6 — CID 175879484

IUPAC3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1c(CCC(=O)O)c2ccccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO6/c1-22(2,3)29-20(27)13-18-16(11-12-19(25)26)15-9-7-8-10-17(15)24(18)14-21(28)30-23(4,5)6/h7-10H,11-14H2,1-6H3,(H,25,26)
InChIKeyHDHMPSPUGCBWKI-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.88
Rot. Bonds7

About 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid

3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid (PubChem CID 175879484) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
PubChem CID175879484
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1c(CCC(=O)O)c2ccccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO6/c1-22(2,3)29-20(27)13-18-16(11-12-19(25)26)15-9-7-8-10-17(15)24(18)14-21(28)30-23(4,5)6/h7-10H,11-14H2,1-6H3,(H,25,26)
InChIKeyHDHMPSPUGCBWKI-UHFFFAOYSA-N
XLogP3.88
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid (CID 175879484) is 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid is CC(C)(C)OC(=O)Cc1c(CCC(=O)O)c2ccccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?
The InChIKey is HDHMPSPUGCBWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-22(2,3)29-20(27)13-18-16(11-12-19(25)26)15-9-7-8-10-17(15)24(18)14-21(28)30-23(4,5)6/h7-10H,11-14H2,1-6H3,(H,25,26).
What are the key properties of 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?
3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 175879484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).