1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid

C22H20ClN3O4 — CID 118710781

IUPAC1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O4/c23-15-6-7-18-16(9-15)17(10-24-18)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-14(12-26)22(29)30/h1-7,9-10,14,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyYBHZSJGPCYNTMM-IBGZPJMESA-N
MW425.87 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid (PubChem CID 118710781) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid
PubChem CID118710781
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O4/c23-15-6-7-18-16(9-15)17(10-24-18)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-14(12-26)22(29)30/h1-7,9-10,14,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyYBHZSJGPCYNTMM-IBGZPJMESA-N
XLogP2.71
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid (CID 118710781) is 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid?
The InChIKey is YBHZSJGPCYNTMM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-15-6-7-18-16(9-15)17(10-24-18)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-14(12-26)22(29)30/h1-7,9-10,14,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid has a molecular weight of 425.87 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-chloro-1H-indole-3-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118710781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).