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

C21H18Cl2N2O4 — CID 130407999

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H18Cl2N2O4/c1-25-16-7-6-15(22)19(23)14(16)9-17(25)20(28)24-21(10-29-11-21)13-4-2-12(3-5-13)8-18(26)27/h2-7,9H,8,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyPTXCUEZSQVCCMA-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.77
Rot. Bonds5

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (PubChem CID 130407999) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
PubChem CID130407999
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H18Cl2N2O4/c1-25-16-7-6-15(22)19(23)14(16)9-17(25)20(28)24-21(10-29-11-21)13-4-2-12(3-5-13)8-18(26)27/h2-7,9H,8,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyPTXCUEZSQVCCMA-UHFFFAOYSA-N
XLogP3.77
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
CID 138756831
ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 138911337
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanyl-L-alanine
CID 16403594
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
CID 130418263
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanine
CID 7623046
US11304929, Example 05-017
CID 142427653
4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155513145
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-2-pyridin-3-ylacetic acid
CID 155516285
4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
CID 155517974
4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155518761
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
CID 155523199

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid (CID 130407999) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?
The InChIKey is PTXCUEZSQVCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-25-16-7-6-15(22)19(23)14(16)9-17(25)20(28)24-21(10-29-11-21)13-4-2-12(3-5-13)8-18(26)27/h2-7,9H,8,10-11H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid has a molecular weight of 433.29 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid is sourced from PubChem (CID 130407999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).