tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate

C30H40N2O3 — CID 25101377

IUPACtert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H40N2O3/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(34)31-28(3,4)5)11-12-24(22)32(25)18-26(33)35-29(6,7)8/h11-17H,18H2,1-10H3,(H,31,34)
InChIKeyNEVOPLSTEBWKDY-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.46
Rot. Bonds5

About tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate

tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate (PubChem CID 25101377) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate
PubChem CID25101377
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Nametert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H40N2O3/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(34)31-28(3,4)5)11-12-24(22)32(25)18-26(33)35-29(6,7)8/h11-17H,18H2,1-10H3,(H,31,34)
InChIKeyNEVOPLSTEBWKDY-UHFFFAOYSA-N
XLogP6.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate with MolForge

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Related Compounds

CID 1914589
CID 1914589
CID 25190809
CID 25190809
CID 25190811
CID 25190811
CID 6498753
CID 6498753
CID 607870
CID 607870
CID 2834639
CID 2834639
CID 10832604
CID 10832604
CID 11516353
CID 11516353
CID 11595451
CID 11595451
CID 11624420
CID 11624420
CID 20940135
CID 20940135
CID 25101375
CID 25101375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate (CID 25101377) is tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate is Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate?
The InChIKey is NEVOPLSTEBWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-19-13-20(2)15-21(14-19)25-17-22-16-23(30(9,10)27(34)31-28(3,4)5)11-12-24(22)32(25)18-26(33)35-29(6,7)8/h11-17H,18H2,1-10H3,(H,31,34).
What are the key properties of tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate?
tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate has a molecular weight of 476.66 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indol-1-yl]acetate is sourced from PubChem (CID 25101377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).