tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate

C27H31N5O3 — CID 166696968

IUPACtert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate
SMILESC=N/C(C)=N/C=C(\C)c1cc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2cc1-c1cnc(C)nc1
InChIInChI=1S/C27H31N5O3/c1-16(11-29-18(3)28-8)21-9-23-24(17(2)33)14-32(15-26(34)35-27(5,6)7)25(23)10-22(21)20-12-30-19(4)31-13-20/h9-14H,8,15H2,1-7H3/b16-11+,29-18+
InChIKeyKCBDXLMBWWMWIU-XJMWCGESSA-N
MW473.58 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate (PubChem CID 166696968) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate
PubChem CID166696968
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Nametert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate
SMILESC=N/C(C)=N/C=C(\C)c1cc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2cc1-c1cnc(C)nc1
InChIInChI=1S/C27H31N5O3/c1-16(11-29-18(3)28-8)21-9-23-24(17(2)33)14-32(15-26(34)35-27(5,6)7)25(23)10-22(21)20-12-30-19(4)31-13-20/h9-14H,8,15H2,1-7H3/b16-11+,29-18+
InChIKeyKCBDXLMBWWMWIU-XJMWCGESSA-N
XLogP5.43
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
CID 135179501
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-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
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
CID 135171850
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
CID 135172033
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate (CID 166696968) is tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate is C=N/C(C)=N/C=C(\C)c1cc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2cc1-c1cnc(C)nc1.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate?
The InChIKey is KCBDXLMBWWMWIU-XJMWCGESSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16(11-29-18(3)28-8)21-9-23-24(17(2)33)14-32(15-26(34)35-27(5,6)7)25(23)10-22(21)20-12-30-19(4)31-13-20/h9-14H,8,15H2,1-7H3/b16-11+,29-18+.
What are the key properties of tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate has a molecular weight of 473.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate is sourced from PubChem (CID 166696968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).