4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid

C27H22ClFN6O3 — CID 69298126

IUPAC4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCCC3)nc(-n3ccc4cc(F)ccc43)n2)c2ccc(Cl)cc12
InChIInChI=1S/C27H22ClFN6O3/c28-17-3-5-22-19(14-17)20(23(36)7-8-24(37)38)15-35(22)27-31-25(33-10-1-2-11-33)30-26(32-27)34-12-9-16-13-18(29)4-6-21(16)34/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,37,38)
InChIKeyVNRHERDQAFPIKQ-UHFFFAOYSA-N
MW532.96 g/mol
LogP5.20
Rot. Bonds7

About 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 69298126) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID69298126
Molecular FormulaC27H22ClFN6O3
Molecular Weight532.96 g/mol
Exact Mass532.14
IUPAC Name4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCCC3)nc(-n3ccc4cc(F)ccc43)n2)c2ccc(Cl)cc12
InChIInChI=1S/C27H22ClFN6O3/c28-17-3-5-22-19(14-17)20(23(36)7-8-24(37)38)15-35(22)27-31-25(33-10-1-2-11-33)30-26(32-27)34-12-9-16-13-18(29)4-6-21(16)34/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,37,38)
InChIKeyVNRHERDQAFPIKQ-UHFFFAOYSA-N
XLogP5.20
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 69298126) is 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCCC3)nc(-n3ccc4cc(F)ccc43)n2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is VNRHERDQAFPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c28-17-3-5-22-19(14-17)20(23(36)7-8-24(37)38)15-35(22)27-31-25(33-10-1-2-11-33)30-26(32-27)34-12-9-16-13-18(29)4-6-21(16)34/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,37,38).
What are the key properties of 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 532.96 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 69298126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).