tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate

C24H25FN4O3 — CID 160825758

IUPACtert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C24H25FN4O3/c1-24(2,3)32-23(31)9-8-22(30)27-13-21-28-18-7-4-14(10-20(18)29-21)17-12-26-19-11-15(25)5-6-16(17)19/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySGDGUIJKBZPDNZ-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate

tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate (PubChem CID 160825758) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate
PubChem CID160825758
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Nametert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C24H25FN4O3/c1-24(2,3)32-23(31)9-8-22(30)27-13-21-28-18-7-4-14(10-20(18)29-21)17-12-26-19-11-15(25)5-6-16(17)19/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySGDGUIJKBZPDNZ-UHFFFAOYSA-N
XLogP4.59
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-Butyl (1R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-1-ethylcarbamate
CID 10179247
1-(2,4-Difluoro-phenyl)-3-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-urea
CID 10411795
(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10625329
N-[2-(1H-indol-3-yl)ethyl]-1H-benzimidazole-6-carboxamide
CID 16251629
1-tert-Butyl-3-[(R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-urea
CID 44385508
N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 44523595
N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 44523596
3-(1H-imidazol-5-yl)-N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]propanamide
CID 44523598
N-[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 44523599
N-[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 44523600
N-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 44523601
3-(1H-imidazol-5-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]propanamide
CID 44523602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate (CID 160825758) is tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)NCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate?
The InChIKey is SGDGUIJKBZPDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-24(2,3)32-23(31)9-8-22(30)27-13-21-28-18-7-4-14(10-20(18)29-21)17-12-26-19-11-15(25)5-6-16(17)19/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate?
tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate has a molecular weight of 436.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(6-fluoro-1H-indol-3-yl)-1H-benzimidazol-2-yl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 160825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).