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1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

C27H24FN5O2 — CID 158872406

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
SMILESCCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccc(C)cc45)ccc3F)ccc2C1
InChIInChI=1S/C27H24FN5O2/c1-3-29-27(35)31-25-14-18-7-6-17(13-23(18)30-25)20-11-16(5-9-22(20)28)12-24-21-10-15(2)4-8-19(21)26(34)33-32-24/h4-11,13H,3,12,14H2,1-2H3,(H,33,34)(H2,29,30,31,35)
InChIKeyJBZWSQGUBKANRG-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.53
Rot. Bonds4

About 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea

1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (PubChem CID 158872406) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
PubChem CID158872406
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
SMILESCCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccc(C)cc45)ccc3F)ccc2C1
InChIInChI=1S/C27H24FN5O2/c1-3-29-27(35)31-25-14-18-7-6-17(13-23(18)30-25)20-11-16(5-9-22(20)28)12-24-21-10-15(2)4-8-19(21)26(34)33-32-24/h4-11,13H,3,12,14H2,1-2H3,(H,33,34)(H2,29,30,31,35)
InChIKeyJBZWSQGUBKANRG-UHFFFAOYSA-N
XLogP4.53
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea (CID 158872406) is 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is CCNC(=O)NC1=Nc2cc(-c3cc(Cc4n[nH]c(=O)c5ccc(C)cc45)ccc3F)ccc2C1.
What is the InChIKey of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?
The InChIKey is JBZWSQGUBKANRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-3-29-27(35)31-25-14-18-7-6-17(13-23(18)30-25)20-11-16(5-9-22(20)28)12-24-21-10-15(2)4-8-19(21)26(34)33-32-24/h4-11,13H,3,12,14H2,1-2H3,(H,33,34)(H2,29,30,31,35).
What are the key properties of 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea?
1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea has a molecular weight of 469.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea is sourced from PubChem (CID 158872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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