(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride

C33H36ClN3O4 — CID 172802479

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H23NO2.C11H12N2O2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-12,15H,13-14,16-17,23H2;1-4,6,9,13H,5,12H2,(H,14,15);1H/t;9-;/m.0./s1
InChIKeyRBAOFWGKXMBFSR-QKWFRNNBSA-N
MW574.12 g/mol
LogP5.89
Rot. Bonds11

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 172802479) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride
PubChem CID172802479
Molecular FormulaC33H36ClN3O4
Molecular Weight574.12 g/mol
Exact Mass573.24
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H23NO2.C11H12N2O2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-12,15H,13-14,16-17,23H2;1-4,6,9,13H,5,12H2,(H,14,15);1H/t;9-;/m.0./s1
InChIKeyRBAOFWGKXMBFSR-QKWFRNNBSA-N
XLogP5.89
TPSA123.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride (CID 172802479) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride is Cl.NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is RBAOFWGKXMBFSR-QKWFRNNBSA-N. The full InChI is InChI=1S/C22H23NO2.C11H12N2O2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-12,15H,13-14,16-17,23H2;1-4,6,9,13H,5,12H2,(H,14,15);1H/t;9-;/m.0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 574.12 g/mol, XLogP of 5.89, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-[3,4-bis(phenylmethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 172802479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).