(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid

C19H17ClN2O3 — CID 7623046

IUPAC(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyCNWULQKDBJYELL-HNNXBMFYSA-N
MW356.81 g/mol
LogP3.26
Rot. Bonds5

About (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 7623046) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID7623046
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyCNWULQKDBJYELL-HNNXBMFYSA-N
XLogP3.26
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid (CID 7623046) is (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid is Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(Cl)ccc21.
What is the InChIKey of (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is CNWULQKDBJYELL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 356.81 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7623046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).