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

C47H42F3N3O7 — CID 23863864

IUPAC1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C47H42F3N3O7/c1-4-9-42(59-30(3)55)44-43(37-27-35(58-25-8-24-54)19-22-40(37)53(44)46(57)39-21-18-31-10-5-6-13-38(31)51-39)52(45(56)32-16-14-29(2)15-17-32)28-36-20-23-41(60-36)33-11-7-12-34(26-33)47(48,49)50/h4-7,10-23,26-27,42-44,54H,1,8-9,24-25,28H2,2-3H3/t42?,43-,44+/m0/s1
InChIKeyKOXPCNTXAVMTRE-AYWDICMXSA-N
MW817.86 g/mol
LogP9.50
Rot. Bonds14

About 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

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 (PubChem CID 23863864) has the molecular formula C47H42F3N3O7 and a molecular weight of 817.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID23863864
Molecular FormulaC47H42F3N3O7
Molecular Weight817.86 g/mol
Exact Mass817.30
IUPAC Name1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C47H42F3N3O7/c1-4-9-42(59-30(3)55)44-43(37-27-35(58-25-8-24-54)19-22-40(37)53(44)46(57)39-21-18-31-10-5-6-13-38(31)51-39)52(45(56)32-16-14-29(2)15-17-32)28-36-20-23-41(60-36)33-11-7-12-34(26-33)47(48,49)50/h4-7,10-23,26-27,42-44,54H,1,8-9,24-25,28H2,2-3H3/t42?,43-,44+/m0/s1
InChIKeyKOXPCNTXAVMTRE-AYWDICMXSA-N
XLogP9.50
TPSA122.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.86
LogP ≤ 59.50
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is KOXPCNTXAVMTRE-AYWDICMXSA-N. The full InChI is InChI=1S/C47H42F3N3O7/c1-4-9-42(59-30(3)55)44-43(37-27-35(58-25-8-24-54)19-22-40(37)53(44)46(57)39-21-18-31-10-5-6-13-38(31)51-39)52(45(56)32-16-14-29(2)15-17-32)28-36-20-23-41(60-36)33-11-7-12-34(26-33)47(48,49)50/h4-7,10-23,26-27,42-44,54H,1,8-9,24-25,28H2,2-3H3/t42?,43-,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 817.86 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23863864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).