1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate

C46H50F3N3O9 — CID 25257425

IUPAC1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(N3CCOCC3)cc2)C(=O)c2ccc(C(F)(F)F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C46H50F3N3O9/c1-5-7-40(61-30(2)54)44-43(37-28-36(60-23-6-22-53)17-18-38(37)52(44)42(55)27-32-10-19-39(57-3)41(26-32)58-4)51(45(56)33-11-13-34(14-12-33)46(47,48)49)29-31-8-15-35(16-9-31)50-20-24-59-25-21-50/h5,8-19,26,28,40,43-44,53H,1,6-7,20-25,27,29H2,2-4H3/t40?,43-,44+/m0/s1
InChIKeyUFEAYDFLZMQDHY-BWNMLRSQSA-N
MW845.91 g/mol
LogP7.17
Rot. Bonds17

About 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate

1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate (PubChem CID 25257425) has the molecular formula C46H50F3N3O9 and a molecular weight of 845.91 g/mol. Its IUPAC name is 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate.

Molecular Properties

Compound Name1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate
PubChem CID25257425
Molecular FormulaC46H50F3N3O9
Molecular Weight845.91 g/mol
Exact Mass845.35
IUPAC Name1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(N3CCOCC3)cc2)C(=O)c2ccc(C(F)(F)F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C46H50F3N3O9/c1-5-7-40(61-30(2)54)44-43(37-28-36(60-23-6-22-53)17-18-38(37)52(44)42(55)27-32-10-19-39(57-3)41(26-32)58-4)51(45(56)33-11-13-34(14-12-33)46(47,48)49)29-31-8-15-35(16-9-31)50-20-24-59-25-21-50/h5,8-19,26,28,40,43-44,53H,1,6-7,20-25,27,29H2,2-4H3/t40?,43-,44+/m0/s1
InChIKeyUFEAYDFLZMQDHY-BWNMLRSQSA-N
XLogP7.17
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23748042
1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-1-(quinoline-2-carbonyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23863864
2-(3,4-dimethoxyphenyl)-1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 110316227
2-(3,4-dimethoxyphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 94818251
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 17482453
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558608
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
CID 11672141
2-(3,4-dimethoxyphenyl)-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]acetamide
CID 110286938
4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 163155640
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
N-(3,4-dimethoxyphenyl)-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 110612863

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The IUPAC name of 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate (CID 25257425) is 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate.
What is the SMILES notation for 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The canonical SMILES for 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(N3CCOCC3)cc2)C(=O)c2ccc(C(F)(F)F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The InChIKey is UFEAYDFLZMQDHY-BWNMLRSQSA-N. The full InChI is InChI=1S/C46H50F3N3O9/c1-5-7-40(61-30(2)54)44-43(37-28-36(60-23-6-22-53)17-18-38(37)52(44)42(55)27-32-10-19-39(57-3)41(26-32)58-4)51(45(56)33-11-13-34(14-12-33)46(47,48)49)29-31-8-15-35(16-9-31)50-20-24-59-25-21-50/h5,8-19,26,28,40,43-44,53H,1,6-7,20-25,27,29H2,2-4H3/t40?,43-,44+/m0/s1.
What are the key properties of 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate?
1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate has a molecular weight of 845.91 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)acetyl]-5-(3-hydroxypropoxy)-3-[(4-morpholin-4-ylphenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]-2,3-dihydroindol-2-yl]but-3-enyl acetate is sourced from PubChem (CID 25257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).