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

C21H17Cl2FN2O4 — CID 130417941

IUPAC4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)18(23)12(16)9-17(26)19(27)25-21(6-7-30-10-21)13-3-2-11(20(28)29)8-15(13)24/h2-5,8-9H,6-7,10H2,1H3,(H,25,27)(H,28,29)
InChIKeyZUWKIIVOBDIDOW-UHFFFAOYSA-N
MW451.28 g/mol
LogP4.37
Rot. Bonds4

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

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid (PubChem CID 130417941) has the molecular formula C21H17Cl2FN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid
PubChem CID130417941
Molecular FormulaC21H17Cl2FN2O4
Molecular Weight451.28 g/mol
Exact Mass450.05
IUPAC Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)18(23)12(16)9-17(26)19(27)25-21(6-7-30-10-21)13-3-2-11(20(28)29)8-15(13)24/h2-5,8-9H,6-7,10H2,1H3,(H,25,27)(H,28,29)
InChIKeyZUWKIIVOBDIDOW-UHFFFAOYSA-N
XLogP4.37
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130407999
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
CID 130418263
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-[(1R)-1-[[4-chloro-6-(difluoromethyl)-1-methylindole-2-carbonyl]amino]ethyl]benzoic acid
CID 155516908
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
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorobenzoic acid
CID 155525342
4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155534368
4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155536090

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid (CID 130417941) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid?
The InChIKey is ZUWKIIVOBDIDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)18(23)12(16)9-17(26)19(27)25-21(6-7-30-10-21)13-3-2-11(20(28)29)8-15(13)24/h2-5,8-9H,6-7,10H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid?
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorobenzoic acid has a molecular weight of 451.28 g/mol, XLogP of 4.37, 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]oxolan-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 130417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).