(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one

C20H21N3O — CID 118105468

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NCCc2ccccc21
InChIInChI=1S/C20H21N3O/c21-17(11-14-12-23-18-8-4-3-6-15(14)18)20(24)19-16-7-2-1-5-13(16)9-10-22-19/h1-8,12,17,19,22-23H,9-11,21H2/t17-,19?/m0/s1
InChIKeyKVEJREVDYIBTJC-KKFHFHRHSA-N
MW319.41 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one

(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one (PubChem CID 118105468) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
PubChem CID118105468
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NCCc2ccccc21
InChIInChI=1S/C20H21N3O/c21-17(11-14-12-23-18-8-4-3-6-15(14)18)20(24)19-16-7-2-1-5-13(16)9-10-22-19/h1-8,12,17,19,22-23H,9-11,21H2/t17-,19?/m0/s1
InChIKeyKVEJREVDYIBTJC-KKFHFHRHSA-N
XLogP2.49
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 66608612
[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate
CID 67527037
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
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
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one (CID 118105468) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NCCc2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
The InChIKey is KVEJREVDYIBTJC-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H21N3O/c21-17(11-14-12-23-18-8-4-3-6-15(14)18)20(24)19-16-7-2-1-5-13(16)9-10-22-19/h1-8,12,17,19,22-23H,9-11,21H2/t17-,19?/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one has a molecular weight of 319.41 g/mol, XLogP of 2.49, 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-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one is sourced from PubChem (CID 118105468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).