2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate

C30H32N4O5 — CID 135171850

IUPAC2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
SMILESCCC(C)(C)OC(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)c(NC(=O)OCc3ccccc3)cc21
InChIInChI=1S/C30H32N4O5/c1-6-30(4,5)39-28(36)17-34-16-25(19(2)35)24-12-23(22-14-31-20(3)32-15-22)26(13-27(24)34)33-29(37)38-18-21-10-8-7-9-11-21/h7-16H,6,17-18H2,1-5H3,(H,33,37)
InChIKeyQXCDIHLJZZLTTK-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.09
Rot. Bonds9

About 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate

2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate (PubChem CID 135171850) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
PubChem CID135171850
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
SMILESCCC(C)(C)OC(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)c(NC(=O)OCc3ccccc3)cc21
InChIInChI=1S/C30H32N4O5/c1-6-30(4,5)39-28(36)17-34-16-25(19(2)35)24-12-23(22-14-31-20(3)32-15-22)26(13-27(24)34)33-29(37)38-18-21-10-8-7-9-11-21/h7-16H,6,17-18H2,1-5H3,(H,33,37)
InChIKeyQXCDIHLJZZLTTK-UHFFFAOYSA-N
XLogP6.09
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate with MolForge

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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
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184
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
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
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[3-[4-(5-acetyl-2-chloro-4-fluorophenyl)pyrazol-1-yl]imidazo[1,2-a]pyridin-8-yl]carbamate
CID 155015435
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
benzyl N-(2-tert-butyl-5-methoxy-4-pyridinyl)carbamate
CID 91489110

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate?
The IUPAC name of 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate (CID 135171850) is 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate.
What is the SMILES notation for 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate?
The canonical SMILES for 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate is CCC(C)(C)OC(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)c(NC(=O)OCc3ccccc3)cc21.
What is the InChIKey of 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate?
The InChIKey is QXCDIHLJZZLTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-6-30(4,5)39-28(36)17-34-16-25(19(2)35)24-12-23(22-14-31-20(3)32-15-22)26(13-27(24)34)33-29(37)38-18-21-10-8-7-9-11-21/h7-16H,6,17-18H2,1-5H3,(H,33,37).
What are the key properties of 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate?
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate has a molecular weight of 528.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate is sourced from PubChem (CID 135171850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).