4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid

C19H21NO4 — CID 152770904

IUPAC4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid
SMILESC#Cc1cccc2c(CCCC(=O)O)c(C)n(CCCC(=O)O)c12
InChIInChI=1S/C19H21NO4/c1-3-14-7-4-9-16-15(8-5-10-17(21)22)13(2)20(19(14)16)12-6-11-18(23)24/h1,4,7,9H,5-6,8,10-12H2,2H3,(H,21,22)(H,23,24)
InChIKeyJIQGRTIGSVIDBS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.20
Rot. Bonds8

About 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid

4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid (PubChem CID 152770904) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid
PubChem CID152770904
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid
SMILESC#Cc1cccc2c(CCCC(=O)O)c(C)n(CCCC(=O)O)c12
InChIInChI=1S/C19H21NO4/c1-3-14-7-4-9-16-15(8-5-10-17(21)22)13(2)20(19(14)16)12-6-11-18(23)24/h1,4,7,9H,5-6,8,10-12H2,2H3,(H,21,22)(H,23,24)
InChIKeyJIQGRTIGSVIDBS-UHFFFAOYSA-N
XLogP3.20
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid (CID 152770904) is 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid is C#Cc1cccc2c(CCCC(=O)O)c(C)n(CCCC(=O)O)c12.
What is the InChIKey of 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid?
The InChIKey is JIQGRTIGSVIDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-14-7-4-9-16-15(8-5-10-17(21)22)13(2)20(19(14)16)12-6-11-18(23)24/h1,4,7,9H,5-6,8,10-12H2,2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid?
4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 152770904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).