1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

C47H43FN2O7 — CID 23863277

IUPAC1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H43FN2O7/c1-3-10-43(56-31(2)52)46-45(49(44(53)27-32-15-21-37(48)22-16-32)30-39-28-36-13-7-8-14-42(36)57-39)40-29-38(55-26-9-25-51)23-24-41(40)50(46)47(54)35-19-17-34(18-20-35)33-11-5-4-6-12-33/h3-8,11-24,28-29,43,45-46,51H,1,9-10,25-27,30H2,2H3/t43?,45-,46+/m0/s1
InChIKeyPTHBTTUSJLCVQV-WFMIUPDNSA-N
MW766.87 g/mol
LogP8.85
Rot. Bonds15

About 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (PubChem CID 23863277) has the molecular formula C47H43FN2O7 and a molecular weight of 766.87 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

Molecular Properties

Compound Name1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
PubChem CID23863277
Molecular FormulaC47H43FN2O7
Molecular Weight766.87 g/mol
Exact Mass766.31
IUPAC Name1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H43FN2O7/c1-3-10-43(56-31(2)52)46-45(49(44(53)27-32-15-21-37(48)22-16-32)30-39-28-36-13-7-8-14-42(36)57-39)40-29-38(55-26-9-25-51)23-24-41(40)50(46)47(54)35-19-17-34(18-20-35)33-11-5-4-6-12-33/h3-8,11-24,28-29,43,45-46,51H,1,9-10,25-27,30H2,2H3/t43?,45-,46+/m0/s1
InChIKeyPTHBTTUSJLCVQV-WFMIUPDNSA-N
XLogP8.85
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S)-3-[[2-(4-fluorophenyl)acetyl]-[(4-phenylphenyl)methyl]amino]-5-(3-hydroxypropoxy)-1-(2-naphthalen-2-ylacetyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23777153
1-[(2S,3S)-3-[[2-(4-fluorophenyl)acetyl]-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-5-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23863848
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-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23975634
1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23777156
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
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
[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23748036
[(2S,3R,4S)-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
CID 23806220
N'-(1-benzofuran-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 132523349
N-(1-benzofuran-2-ylmethyl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 110732927
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The IUPAC name of 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (CID 23863277) is 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.
What is the SMILES notation for 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The canonical SMILES for 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The InChIKey is PTHBTTUSJLCVQV-WFMIUPDNSA-N. The full InChI is InChI=1S/C47H43FN2O7/c1-3-10-43(56-31(2)52)46-45(49(44(53)27-32-15-21-37(48)22-16-32)30-39-28-36-13-7-8-14-42(36)57-39)40-29-38(55-26-9-25-51)23-24-41(40)50(46)47(54)35-19-17-34(18-20-35)33-11-5-4-6-12-33/h3-8,11-24,28-29,43,45-46,51H,1,9-10,25-27,30H2,2H3/t43?,45-,46+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate has a molecular weight of 766.87 g/mol, XLogP of 8.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-[1-benzofuran-2-ylmethyl-[2-(4-fluorophenyl)acetyl]amino]-5-(3-hydroxypropoxy)-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is sourced from PubChem (CID 23863277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).