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

C50H47FN2O6 — CID 23777153

IUPAC1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3ccccc3)cc2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C50H47FN2O6/c1-3-10-46(59-34(2)55)50-49(52(47(56)30-35-18-23-42(51)24-19-35)33-36-15-20-40(21-16-36)38-11-5-4-6-12-38)44-32-43(58-28-9-27-54)25-26-45(44)53(50)48(57)31-37-17-22-39-13-7-8-14-41(39)29-37/h3-8,11-26,29,32,46,49-50,54H,1,9-10,27-28,30-31,33H2,2H3/t46?,49-,50+/m0/s1
InChIKeyJLIWULPMVSIUOI-ARVQUXJBSA-N
MW790.93 g/mol
LogP9.19
Rot. Bonds16

About 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

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 (PubChem CID 23777153) has the molecular formula C50H47FN2O6 and a molecular weight of 790.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID23777153
Molecular FormulaC50H47FN2O6
Molecular Weight790.93 g/mol
Exact Mass790.34
IUPAC Name1-[(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
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3ccccc3)cc2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C50H47FN2O6/c1-3-10-46(59-34(2)55)50-49(52(47(56)30-35-18-23-42(51)24-19-35)33-36-15-20-40(21-16-36)38-11-5-4-6-12-38)44-32-43(58-28-9-27-54)25-26-45(44)53(50)48(57)31-37-17-22-39-13-7-8-14-41(39)29-37/h3-8,11-26,29,32,46,49-50,54H,1,9-10,27-28,30-31,33H2,2H3/t46?,49-,50+/m0/s1
InChIKeyJLIWULPMVSIUOI-ARVQUXJBSA-N
XLogP9.19
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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
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)-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-[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)-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
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
[(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
ethyl 2-[(3S,10S,10aS)-10-benzamido-8-(3-hydroxypropoxy)-2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710237
methyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
CID 4648774
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3ccccc3)cc2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is JLIWULPMVSIUOI-ARVQUXJBSA-N. The full InChI is InChI=1S/C50H47FN2O6/c1-3-10-46(59-34(2)55)50-49(52(47(56)30-35-18-23-42(51)24-19-35)33-36-15-20-40(21-16-36)38-11-5-4-6-12-38)44-32-43(58-28-9-27-54)25-26-45(44)53(50)48(57)31-37-17-22-39-13-7-8-14-41(39)29-37/h3-8,11-26,29,32,46,49-50,54H,1,9-10,27-28,30-31,33H2,2H3/t46?,49-,50+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 790.93 g/mol, XLogP of 9.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23777153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).