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

C47H41F4N3O7 — CID 23863848

IUPAC1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C47H41F4N3O7/c1-3-8-42(60-29(2)56)45-44(37-27-35(59-24-7-23-55)18-21-40(37)54(45)46(58)39-20-15-31-9-4-5-12-38(31)52-39)53(43(57)25-30-13-16-34(48)17-14-30)28-36-19-22-41(61-36)32-10-6-11-33(26-32)47(49,50)51/h3-6,9-22,26-27,42,44-45,55H,1,7-8,23-25,28H2,2H3/t42?,44-,45+/m0/s1
InChIKeyXCOSYEYRZXIQJO-CQFHMQCUSA-N
MW835.85 g/mol
LogP9.26
Rot. Bonds15

About 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

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 (PubChem CID 23863848) has the molecular formula C47H41F4N3O7 and a molecular weight of 835.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID23863848
Molecular FormulaC47H41F4N3O7
Molecular Weight835.85 g/mol
Exact Mass835.29
IUPAC Name1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C47H41F4N3O7/c1-3-8-42(60-29(2)56)45-44(37-27-35(59-24-7-23-55)18-21-40(37)54(45)46(58)39-20-15-31-9-4-5-12-38(31)52-39)53(43(57)25-30-13-16-34(48)17-14-30)28-36-19-22-41(61-36)32-10-6-11-33(26-32)47(49,50)51/h3-6,9-22,26-27,42,44-45,55H,1,7-8,23-25,28H2,2H3/t42?,44-,45+/m0/s1
InChIKeyXCOSYEYRZXIQJO-CQFHMQCUSA-N
XLogP9.26
TPSA122.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is XCOSYEYRZXIQJO-CQFHMQCUSA-N. The full InChI is InChI=1S/C47H41F4N3O7/c1-3-8-42(60-29(2)56)45-44(37-27-35(59-24-7-23-55)18-21-40(37)54(45)46(58)39-20-15-31-9-4-5-12-38(31)52-39)53(43(57)25-30-13-16-34(48)17-14-30)28-36-19-22-41(61-36)32-10-6-11-33(26-32)47(49,50)51/h3-6,9-22,26-27,42,44-45,55H,1,7-8,23-25,28H2,2H3/t42?,44-,45+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 835.85 g/mol, XLogP of 9.26, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23863848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).