2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

C22H20ClFN2O5 — CID 69485542

IUPAC2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1Cl
InChIInChI=1S/C22H20ClFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(24)7-5-13)18-10-17(23)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyIFPMFYOBWPWBAB-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.57
Rot. Bonds6

About 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (PubChem CID 69485542) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
PubChem CID69485542
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1Cl
InChIInChI=1S/C22H20ClFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(24)7-5-13)18-10-17(23)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyIFPMFYOBWPWBAB-UHFFFAOYSA-N
XLogP3.57
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (CID 69485542) is 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is COc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1Cl.
What is the InChIKey of 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is IFPMFYOBWPWBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(24)7-5-13)18-10-17(23)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30).
What are the key properties of 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 446.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 69485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).