tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate

C26H25FN4O3 — CID 144924066

IUPACtert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate
SMILESC=C1NC(=O)NC1CC1=Nc2ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)cc2C1
InChIInChI=1S/C26H25FN4O3/c1-14-22(30-24(32)28-14)12-18-10-16-9-15(5-8-21(16)29-18)20-13-31(25(33)34-26(2,3)4)23-11-17(27)6-7-19(20)23/h5-9,11,13,22H,1,10,12H2,2-4H3,(H2,28,30,32)
InChIKeyRSCMOZQVWUXWJV-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate

tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate (PubChem CID 144924066) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate
PubChem CID144924066
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Nametert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate
SMILESC=C1NC(=O)NC1CC1=Nc2ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)cc2C1
InChIInChI=1S/C26H25FN4O3/c1-14-22(30-24(32)28-14)12-18-10-16-9-15(5-8-21(16)29-18)20-13-31(25(33)34-26(2,3)4)23-11-17(27)6-7-19(20)23/h5-9,11,13,22H,1,10,12H2,2-4H3,(H2,28,30,32)
InChIKeyRSCMOZQVWUXWJV-UHFFFAOYSA-N
XLogP5.44
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate (CID 144924066) is tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate is C=C1NC(=O)NC1CC1=Nc2ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)cc2C1.
What is the InChIKey of tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate?
The InChIKey is RSCMOZQVWUXWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-14-22(30-24(32)28-14)12-18-10-16-9-15(5-8-21(16)29-18)20-13-31(25(33)34-26(2,3)4)23-11-17(27)6-7-19(20)23/h5-9,11,13,22H,1,10,12H2,2-4H3,(H2,28,30,32).
What are the key properties of tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[2-[(5-methylidene-2-oxoimidazolidin-4-yl)methyl]-3H-indol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 144924066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).