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

C29H38N2O3 — CID 25101372

IUPACtert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-18-13-19(2)15-20(14-18)24-17-21-16-22(29(9,10)25(32)30-27(3,4)5)11-12-23(21)31(24)26(33)34-28(6,7)8/h11-17H,1-10H3,(H,30,32)
InChIKeyOBKRIXVEERYWMU-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.90
Rot. Bonds3

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

tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate (PubChem CID 25101372) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
PubChem CID25101372
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Nametert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-18-13-19(2)15-20(14-18)24-17-21-16-22(29(9,10)25(32)30-27(3,4)5)11-12-23(21)31(24)26(33)34-28(6,7)8/h11-17H,1-10H3,(H,30,32)
InChIKeyOBKRIXVEERYWMU-UHFFFAOYSA-N
XLogP6.90
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate (CID 25101372) is tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate is Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate?
The InChIKey is OBKRIXVEERYWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-18-13-19(2)15-20(14-18)24-17-21-16-22(29(9,10)25(32)30-27(3,4)5)11-12-23(21)31(24)26(33)34-28(6,7)8/h11-17H,1-10H3,(H,30,32).
What are the key properties of tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate?
tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate is sourced from PubChem (CID 25101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).