4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid

C20H16Cl2N2O4 — CID 130418263

IUPAC4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H16Cl2N2O4/c1-24-15-7-6-14(21)17(22)13(15)8-16(24)18(25)23-20(9-28-10-20)12-4-2-11(3-5-12)19(26)27/h2-8H,9-10H2,1H3,(H,23,25)(H,26,27)
InChIKeyVTCQBZIYGBVVGY-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.84
Rot. Bonds4

About 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid (PubChem CID 130418263) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
PubChem CID130418263
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H16Cl2N2O4/c1-24-15-7-6-14(21)17(22)13(15)8-16(24)18(25)23-20(9-28-10-20)12-4-2-11(3-5-12)19(26)27/h2-8H,9-10H2,1H3,(H,23,25)(H,26,27)
InChIKeyVTCQBZIYGBVVGY-UHFFFAOYSA-N
XLogP3.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid (CID 130418263) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid?
The InChIKey is VTCQBZIYGBVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-24-15-7-6-14(21)17(22)13(15)8-16(24)18(25)23-20(9-28-10-20)12-4-2-11(3-5-12)19(26)27/h2-8H,9-10H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid?
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid has a molecular weight of 419.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid is sourced from PubChem (CID 130418263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).