2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide

C28H38F3N5O4Si — CID 177368453

IUPAC2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide
SMILESC[C@@]1(N2C[C@@H](C(F)(F)F)NC2=O)C(=O)N(COCC[Si](C)(C)C)c2cc(NC(=O)C(N)=C(C3CC3)C3CC3)ccc21
InChIInChI=1S/C28H38F3N5O4Si/c1-27(36-14-21(28(29,30)31)34-26(36)39)19-10-9-18(33-24(37)23(32)22(16-5-6-16)17-7-8-17)13-20(19)35(25(27)38)15-40-11-12-41(2,3)4/h9-10,13,16-17,21H,5-8,11-12,14-15,32H2,1-4H3,(H,33,37)(H,34,39)/t21-,27-/m0/s1
InChIKeyYHILXRNAWJGDQU-IDISGSTGSA-N
MW593.72 g/mol
LogP4.49
Rot. Bonds10

About 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide

2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide (PubChem CID 177368453) has the molecular formula C28H38F3N5O4Si and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide.

Molecular Properties

Compound Name2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide
PubChem CID177368453
Molecular FormulaC28H38F3N5O4Si
Molecular Weight593.72 g/mol
Exact Mass593.26
IUPAC Name2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide
SMILESC[C@@]1(N2C[C@@H](C(F)(F)F)NC2=O)C(=O)N(COCC[Si](C)(C)C)c2cc(NC(=O)C(N)=C(C3CC3)C3CC3)ccc21
InChIInChI=1S/C28H38F3N5O4Si/c1-27(36-14-21(28(29,30)31)34-26(36)39)19-10-9-18(33-24(37)23(32)22(16-5-6-16)17-7-8-17)13-20(19)35(25(27)38)15-40-11-12-41(2,3)4/h9-10,13,16-17,21H,5-8,11-12,14-15,32H2,1-4H3,(H,33,37)(H,34,39)/t21-,27-/m0/s1
InChIKeyYHILXRNAWJGDQU-IDISGSTGSA-N
XLogP4.49
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,3-dicyclopropyl-N-[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enamide
CID 169015658
2-amino-3,3-dicyclopropyl-N-[4-(difluoromethyl)-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]prop-2-enamide
CID 169015688
(2S)-2-amino-2-(4-methylcyclohexyl)-N-[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]acetamide;hydrochloride
CID 154630004
2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
CID 59419603
tert-butyl N-[(2R)-2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[1,3-dihydroindene-2,3'-pyrrolo[2,3-b]pyridine]-5-yl]carbamate
CID 73013404
6-chloro-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,4'-thiane]-2-one
CID 151313382
1-[4-[[5,5-dimethyl-2,4-dioxo-3-(2-trimethylsilylethoxymethyl)imidazolidin-1-yl]methyl]-4-methylcyclohexyl]-3-(4,4,4-trifluorobutyl)urea
CID 171536541
N-[1-(3-cyclopropyloxypropyl)-3,3-dimethyl-2-oxoindol-6-yl]-3-fluoropyridine-4-carboxamide
CID 73426356
(4S,5R,6S)-6'-chloro-6-(3-chlorophenyl)-4-methoxy-1'-(2-trimethylsilylethoxymethyl)spiro[azepane-5,3'-indole]-2,2'-dione
CID 68903416
2-[(3S,3'R,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,2'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,6'-piperidine]-3'-yl]acetic acid
CID 58573626
N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-fluoropyridine-4-carboxamide
CID 90046433
ethyl 2-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]amino]-2-oxoacetate
CID 112506230

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide?
The IUPAC name of 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide (CID 177368453) is 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide.
What is the SMILES notation for 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide?
The canonical SMILES for 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide is C[C@@]1(N2C[C@@H](C(F)(F)F)NC2=O)C(=O)N(COCC[Si](C)(C)C)c2cc(NC(=O)C(N)=C(C3CC3)C3CC3)ccc21.
What is the InChIKey of 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide?
The InChIKey is YHILXRNAWJGDQU-IDISGSTGSA-N. The full InChI is InChI=1S/C28H38F3N5O4Si/c1-27(36-14-21(28(29,30)31)34-26(36)39)19-10-9-18(33-24(37)23(32)22(16-5-6-16)17-7-8-17)13-20(19)35(25(27)38)15-40-11-12-41(2,3)4/h9-10,13,16-17,21H,5-8,11-12,14-15,32H2,1-4H3,(H,33,37)(H,34,39)/t21-,27-/m0/s1.
What are the key properties of 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide?
2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide has a molecular weight of 593.72 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dicyclopropyl-N-[(3S)-3-methyl-2-oxo-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indol-6-yl]prop-2-enamide is sourced from PubChem (CID 177368453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).