(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate

C24H19N3O2 — CID 7091588

IUPAC(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyKLTRUWFOTALXPO-JOCHJYFZSA-N
MW381.44 g/mol
LogP3.06
Rot. Bonds5

About (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate

(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 7091588) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID7091588
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyKLTRUWFOTALXPO-JOCHJYFZSA-N
XLogP3.06
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate
CID 7723843
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 23277487
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoate
CID 6965328
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate (CID 7091588) is (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1c2ccccc2[nH+]c2ccccc12.
What is the InChIKey of (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is KLTRUWFOTALXPO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate?
(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 381.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7091588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).