(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one

C17H16N2OS — CID 141140938

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1ccccc1S
InChIInChI=1S/C17H16N2OS/c18-14(17(20)13-6-2-4-8-16(13)21)9-11-10-19-15-7-3-1-5-12(11)15/h1-8,10,14,19,21H,9,18H2/t14-/m0/s1
InChIKeyDVWUTSRMWBWWGX-AWEZNQCLSA-N
MW296.40 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one

(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one (PubChem CID 141140938) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one
PubChem CID141140938
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1ccccc1S
InChIInChI=1S/C17H16N2OS/c18-14(17(20)13-6-2-4-8-16(13)21)9-11-10-19-15-7-3-1-5-12(11)15/h1-8,10,14,19,21H,9,18H2/t14-/m0/s1
InChIKeyDVWUTSRMWBWWGX-AWEZNQCLSA-N
XLogP3.21
TPSA58.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
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CID 6305
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
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CID 175991895
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione
CID 54352846
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one (CID 141140938) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1ccccc1S.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one?
The InChIKey is DVWUTSRMWBWWGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-14(17(20)13-6-2-4-8-16(13)21)9-11-10-19-15-7-3-1-5-12(11)15/h1-8,10,14,19,21H,9,18H2/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one has a molecular weight of 296.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 141140938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).