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

C19H17ClN2O3 — CID 155518761

IUPAC4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17ClN2O3/c1-11(12-3-5-13(6-4-12)19(24)25)21-18(23)17-10-14-9-15(20)7-8-16(14)22(17)2/h3-11H,1-2H3,(H,21,23)(H,24,25)/t11-/m1/s1
InChIKeyIRFKCTPXKQDFLD-LLVKDONJSA-N
MW356.81 g/mol
LogP4.02
Rot. Bonds4

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

4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155518761) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155518761
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17ClN2O3/c1-11(12-3-5-13(6-4-12)19(24)25)21-18(23)17-10-14-9-15(20)7-8-16(14)22(17)2/h3-11H,1-2H3,(H,21,23)(H,24,25)/t11-/m1/s1
InChIKeyIRFKCTPXKQDFLD-LLVKDONJSA-N
XLogP4.02
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155518761) is 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is IRFKCTPXKQDFLD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-11(12-3-5-13(6-4-12)19(24)25)21-18(23)17-10-14-9-15(20)7-8-16(14)22(17)2/h3-11H,1-2H3,(H,21,23)(H,24,25)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155518761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).