3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride

C22H32ClN3O3 — CID 11091119

IUPAC3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride
SMILESO=C(O)CCNC(=O)CCc1cn(CCCC2CC[NH2+]CC2)c2ccccc12.[Cl-]
InChIInChI=1S/C22H31N3O3.ClH/c26-21(24-14-11-22(27)28)8-7-18-16-25(20-6-2-1-5-19(18)20)15-3-4-17-9-12-23-13-10-17;/h1-2,5-6,16-17,23H,3-4,7-15H2,(H,24,26)(H,27,28);1H
InChIKeyMXIPDNPIMAUSFY-UHFFFAOYSA-N
MW421.97 g/mol
LogP-1.08
Rot. Bonds10

About 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride

3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride (PubChem CID 11091119) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride.

Molecular Properties

Compound Name3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride
PubChem CID11091119
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride
SMILESO=C(O)CCNC(=O)CCc1cn(CCCC2CC[NH2+]CC2)c2ccccc12.[Cl-]
InChIInChI=1S/C22H31N3O3.ClH/c26-21(24-14-11-22(27)28)8-7-18-16-25(20-6-2-1-5-19(18)20)15-3-4-17-9-12-23-13-10-17;/h1-2,5-6,16-17,23H,3-4,7-15H2,(H,24,26)(H,27,28);1H
InChIKeyMXIPDNPIMAUSFY-UHFFFAOYSA-N
XLogP-1.08
TPSA87.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride?
The IUPAC name of 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride (CID 11091119) is 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride.
What is the SMILES notation for 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride?
The canonical SMILES for 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride is O=C(O)CCNC(=O)CCc1cn(CCCC2CC[NH2+]CC2)c2ccccc12.[Cl-].
What is the InChIKey of 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride?
The InChIKey is MXIPDNPIMAUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.ClH/c26-21(24-14-11-22(27)28)8-7-18-16-25(20-6-2-1-5-19(18)20)15-3-4-17-9-12-23-13-10-17;/h1-2,5-6,16-17,23H,3-4,7-15H2,(H,24,26)(H,27,28);1H.
What are the key properties of 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride?
3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride has a molecular weight of 421.97 g/mol, XLogP of -1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3-piperidin-1-ium-4-ylpropyl)indol-3-yl]propanoylamino]propanoic acid chloride is sourced from PubChem (CID 11091119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).