3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid

C16H19NO4 — CID 933656

IUPAC3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid
SMILESCC1(Cc2cn(CCC(=O)O)c3ccccc23)OCCO1
InChIInChI=1S/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyHNVFRQGTVANMNQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.42
Rot. Bonds5

About 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid

3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid (PubChem CID 933656) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid
PubChem CID933656
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid
SMILESCC1(Cc2cn(CCC(=O)O)c3ccccc23)OCCO1
InChIInChI=1S/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyHNVFRQGTVANMNQ-UHFFFAOYSA-N
XLogP2.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid (CID 933656) is 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid is CC1(Cc2cn(CCC(=O)O)c3ccccc23)OCCO1.
What is the InChIKey of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid?
The InChIKey is HNVFRQGTVANMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid?
3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 933656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).