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

C19H16Cl2N2O3 — CID 155534368

IUPAC4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16Cl2N2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)16-9-13-15(23(16)2)8-7-14(20)17(13)21/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyBZIQDVFYVOCRAA-SNVBAGLBSA-N
MW391.25 g/mol
LogP4.67
Rot. Bonds4

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

4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155534368) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155534368
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16Cl2N2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)16-9-13-15(23(16)2)8-7-14(20)17(13)21/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyBZIQDVFYVOCRAA-SNVBAGLBSA-N
XLogP4.67
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155534368) is 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is BZIQDVFYVOCRAA-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)16-9-13-15(23(16)2)8-7-14(20)17(13)21/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 391.25 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155534368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).