4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

C20H19ClN2O4 — CID 155512349

IUPAC4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCOc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12
InChIInChI=1S/C20H19ClN2O4/c1-11(12-4-6-13(7-5-12)20(25)26)22-19(24)16-9-14-8-15(21)10-17(27-3)18(14)23(16)2/h4-11H,1-3H3,(H,22,24)(H,25,26)/t11-/m1/s1
InChIKeyPSODJMSNWQUOCO-LLVKDONJSA-N
MW386.84 g/mol
LogP4.03
Rot. Bonds5

About 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155512349) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155512349
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCOc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12
InChIInChI=1S/C20H19ClN2O4/c1-11(12-4-6-13(7-5-12)20(25)26)22-19(24)16-9-14-8-15(21)10-17(27-3)18(14)23(16)2/h4-11H,1-3H3,(H,22,24)(H,25,26)/t11-/m1/s1
InChIKeyPSODJMSNWQUOCO-LLVKDONJSA-N
XLogP4.03
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155512349) is 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is COc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12.
What is the InChIKey of 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is PSODJMSNWQUOCO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-11(12-4-6-13(7-5-12)20(25)26)22-19(24)16-9-14-8-15(21)10-17(27-3)18(14)23(16)2/h4-11H,1-3H3,(H,22,24)(H,25,26)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 386.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(5-chloro-7-methoxy-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155512349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).