(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide

C32H35I4N2O3- — CID 160805399

IUPAC(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
SMILESC#CCNC1CCc2ccccc21.C#CCN[C@@H]1CCc2ccccc21.I.I[I-]I.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/2C12H13N.C8H8O3.I3.HI/c2*1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;9-7(8(10)11)6-4-2-1-3-5-6;1-3-2;/h2*1,3-6,12-13H,7-9H2;1-5,7,9H,(H,10,11);;1H/q;;;-1;/t12-;;7-;;/m1.0../s1
InChIKeyWFVMXDBACLKGDF-CFXLXUDQSA-N
MW1003.26 g/mol
LogP3.99
Rot. Bonds6

About (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide

(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide (PubChem CID 160805399) has the molecular formula C32H35I4N2O3- and a molecular weight of 1003.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
PubChem CID160805399
Molecular FormulaC32H35I4N2O3-
Molecular Weight1003.26 g/mol
Exact Mass1002.88
IUPAC Name(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
SMILESC#CCNC1CCc2ccccc21.C#CCN[C@@H]1CCc2ccccc21.I.I[I-]I.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/2C12H13N.C8H8O3.I3.HI/c2*1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;9-7(8(10)11)6-4-2-1-3-5-6;1-3-2;/h2*1,3-6,12-13H,7-9H2;1-5,7,9H,(H,10,11);;1H/q;;;-1;/t12-;;7-;;/m1.0../s1
InChIKeyWFVMXDBACLKGDF-CFXLXUDQSA-N
XLogP3.99
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001003.26
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide with MolForge

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Related Compounds

2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 44611628
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312
2-(2,3-dihydro-1H-inden-1-ylamino)-1-phenylethanol
CID 43394134
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide?
The IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide (CID 160805399) is (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide.
What is the SMILES notation for (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide?
The canonical SMILES for (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide is C#CCNC1CCc2ccccc21.C#CCN[C@@H]1CCc2ccccc21.I.I[I-]I.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide?
The InChIKey is WFVMXDBACLKGDF-CFXLXUDQSA-N. The full InChI is InChI=1S/2C12H13N.C8H8O3.I3.HI/c2*1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;9-7(8(10)11)6-4-2-1-3-5-6;1-3-2;/h2*1,3-6,12-13H,7-9H2;1-5,7,9H,(H,10,11);;1H/q;;;-1;/t12-;;7-;;/m1.0../s1.
What are the key properties of (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide?
(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide has a molecular weight of 1003.26 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide is sourced from PubChem (CID 160805399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).