tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate

C25H28N6O5 — CID 135172033

IUPACtert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(NC(=O)c3cncnc3)c(NC(=O)NC3CC3)cc12
InChIInChI=1S/C25H28N6O5/c1-14(32)18-11-31(12-22(33)36-25(2,3)4)21-8-20(29-23(34)15-9-26-13-27-10-15)19(7-17(18)21)30-24(35)28-16-5-6-16/h7-11,13,16H,5-6,12H2,1-4H3,(H,29,34)(H2,28,30,35)
InChIKeyFAGBSXHHALTDRA-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.51
Rot. Bonds7

About tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate (PubChem CID 135172033) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
PubChem CID135172033
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(NC(=O)c3cncnc3)c(NC(=O)NC3CC3)cc12
InChIInChI=1S/C25H28N6O5/c1-14(32)18-11-31(12-22(33)36-25(2,3)4)21-8-20(29-23(34)15-9-26-13-27-10-15)19(7-17(18)21)30-24(35)28-16-5-6-16/h7-11,13,16H,5-6,12H2,1-4H3,(H,29,34)(H2,28,30,35)
InChIKeyFAGBSXHHALTDRA-UHFFFAOYSA-N
XLogP3.51
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
CID 135172043
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate
CID 135172040
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate
CID 135171848
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
CID 135179501
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
CID 135171850
2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
CID 159019600
N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110466807
tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
CID 165377795
5-N-cyclopropyl-3-N-(2-ethylphenyl)pyridine-3,5-dicarboxamide
CID 109101623
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate
CID 154627624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate (CID 135172033) is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(NC(=O)c3cncnc3)c(NC(=O)NC3CC3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate?
The InChIKey is FAGBSXHHALTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-14(32)18-11-31(12-22(33)36-25(2,3)4)21-8-20(29-23(34)15-9-26-13-27-10-15)19(7-17(18)21)30-24(35)28-16-5-6-16/h7-11,13,16H,5-6,12H2,1-4H3,(H,29,34)(H2,28,30,35).
What are the key properties of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate has a molecular weight of 492.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate is sourced from PubChem (CID 135172033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).