4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid

C16H17NO5 — CID 22400520

IUPAC4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCCn1cc(C(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H17NO5/c18-14(7-8-16(21)22)12-10-17(9-3-6-15(19)20)13-5-2-1-4-11(12)13/h1-2,4-5,10H,3,6-9H2,(H,19,20)(H,21,22)
InChIKeyNOCHRJYCUPAKFI-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.55
Rot. Bonds8

About 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid

4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid (PubChem CID 22400520) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
PubChem CID22400520
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCCn1cc(C(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C16H17NO5/c18-14(7-8-16(21)22)12-10-17(9-3-6-15(19)20)13-5-2-1-4-11(12)13/h1-2,4-5,10H,3,6-9H2,(H,19,20)(H,21,22)
InChIKeyNOCHRJYCUPAKFI-UHFFFAOYSA-N
XLogP2.55
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid (CID 22400520) is 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid is O=C(O)CCCn1cc(C(=O)CCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid?
The InChIKey is NOCHRJYCUPAKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-14(7-8-16(21)22)12-10-17(9-3-6-15(19)20)13-5-2-1-4-11(12)13/h1-2,4-5,10H,3,6-9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid?
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 22400520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).