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

C20H15Cl2FN2O4 — CID 130417883

IUPAC4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H15Cl2FN2O4/c1-25-15-5-4-13(21)17(22)11(15)7-16(25)18(26)24-20(8-29-9-20)12-3-2-10(19(27)28)6-14(12)23/h2-7H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyKRPTURGKGGADGV-UHFFFAOYSA-N
MW437.25 g/mol
LogP3.98
Rot. Bonds4

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

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid (PubChem CID 130417883) has the molecular formula C20H15Cl2FN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid
PubChem CID130417883
Molecular FormulaC20H15Cl2FN2O4
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H15Cl2FN2O4/c1-25-15-5-4-13(21)17(22)11(15)7-16(25)18(26)24-20(8-29-9-20)12-3-2-10(19(27)28)6-14(12)23/h2-7H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyKRPTURGKGGADGV-UHFFFAOYSA-N
XLogP3.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 53.98
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]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid (CID 130417883) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid?
The InChIKey is KRPTURGKGGADGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O4/c1-25-15-5-4-13(21)17(22)11(15)7-16(25)18(26)24-20(8-29-9-20)12-3-2-10(19(27)28)6-14(12)23/h2-7H,8-9H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid?
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid has a molecular weight of 437.25 g/mol, XLogP of 3.98, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 130417883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).