(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid

C11H11ClN2O2 — CID 3081936

IUPAC(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
InChIKeyDMQFGLHRDFQKNR-VIFPVBQESA-N
MW238.67 g/mol
LogP1.78
Rot. Bonds3

About (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid (PubChem CID 3081936) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid
PubChem CID3081936
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
InChIKeyDMQFGLHRDFQKNR-VIFPVBQESA-N
XLogP1.78
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid (CID 3081936) is (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid?
The InChIKey is DMQFGLHRDFQKNR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid has a molecular weight of 238.67 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3081936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).