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

C26H30ClN3O3 — CID 172849973

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCl.NCCc1ccccc1OCc1ccccc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H17NO.C11H12N2O2.ClH/c16-11-10-14-8-4-5-9-15(14)17-12-13-6-2-1-3-7-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-9H,10-12,16H2;1-4,6,9,13H,5,12H2,(H,14,15);1H/t;9-;/m.0./s1
InChIKeyXXXQUHXLGAYIAT-QKWFRNNBSA-N
MW468.00 g/mol
LogP4.31
Rot. Bonds8

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride (PubChem CID 172849973) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
PubChem CID172849973
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCl.NCCc1ccccc1OCc1ccccc1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H17NO.C11H12N2O2.ClH/c16-11-10-14-8-4-5-9-15(14)17-12-13-6-2-1-3-7-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-9H,10-12,16H2;1-4,6,9,13H,5,12H2,(H,14,15);1H/t;9-;/m.0./s1
InChIKeyXXXQUHXLGAYIAT-QKWFRNNBSA-N
XLogP4.31
TPSA114.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride (CID 172849973) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride is Cl.NCCc1ccccc1OCc1ccccc1.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-(2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is XXXQUHXLGAYIAT-QKWFRNNBSA-N. The full InChI is InChI=1S/C15H17NO.C11H12N2O2.ClH/c16-11-10-14-8-4-5-9-15(14)17-12-13-6-2-1-3-7-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;/h1-9H,10-12,16H2;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-(2-phenylmethoxyphenyl)ethanamine;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-(2-phenylmethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 172849973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).