5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid

C67H74BrFN6O11 — CID 160587719

IUPAC5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid
SMILESCC(C)n1ccc2cc(Br)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)N[C@H](CN3CCCC3)[C@H](O)c3cc(F)c4c(c3)OCCO4)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)O)ccc21.CCOC(=O)C(=O)c1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C28H32FN3O5.C15H17NO3.C13H13NO3.C11H12BrN/c1-17(2)32-10-7-18-13-19(5-6-23(18)32)26(34)28(35)30-22(16-31-8-3-4-9-31)25(33)20-14-21(29)27-24(15-20)36-11-12-37-27;1-4-19-15(18)14(17)12-5-6-13-11(9-12)7-8-16(13)10(2)3;1-8(2)14-6-5-9-7-10(3-4-11(9)14)12(15)13(16)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h5-7,10,13-15,17,22,25,33H,3-4,8-9,11-12,16H2,1-2H3,(H,30,35);5-10H,4H2,1-3H3;3-8H,1-2H3,(H,16,17);3-8H,1-2H3/t22-,25-;;;/m1.../s1
InChIKeyRCPLEFSZWJOWDM-PTVVCQEBSA-N
MW1238.26 g/mol
LogP13.07
Rot. Bonds16

About 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid

5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid (PubChem CID 160587719) has the molecular formula C67H74BrFN6O11 and a molecular weight of 1238.26 g/mol. Its IUPAC name is 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid.

Molecular Properties

Compound Name5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid
PubChem CID160587719
Molecular FormulaC67H74BrFN6O11
Molecular Weight1238.26 g/mol
Exact Mass1236.46
IUPAC Name5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid
SMILESCC(C)n1ccc2cc(Br)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)N[C@H](CN3CCCC3)[C@H](O)c3cc(F)c4c(c3)OCCO4)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)O)ccc21.CCOC(=O)C(=O)c1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C28H32FN3O5.C15H17NO3.C13H13NO3.C11H12BrN/c1-17(2)32-10-7-18-13-19(5-6-23(18)32)26(34)28(35)30-22(16-31-8-3-4-9-31)25(33)20-14-21(29)27-24(15-20)36-11-12-37-27;1-4-19-15(18)14(17)12-5-6-13-11(9-12)7-8-16(13)10(2)3;1-8(2)14-6-5-9-7-10(3-4-11(9)14)12(15)13(16)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h5-7,10,13-15,17,22,25,33H,3-4,8-9,11-12,16H2,1-2H3,(H,30,35);5-10H,4H2,1-3H3;3-8H,1-2H3,(H,16,17);3-8H,1-2H3/t22-,25-;;;/m1.../s1
InChIKeyRCPLEFSZWJOWDM-PTVVCQEBSA-N
XLogP13.07
TPSA205.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.26
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid with MolForge

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Related Compounds

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(6-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide;2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetic acid;methane
CID 161186840
N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
CID 122470779
5-bromo-1-(4-fluorophenyl)indazole;5-bromo-1H-indazole;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)indazol-5-yl]-2-oxoacetamide;ethyl 2-[1-(4-fluorophenyl)indazol-5-yl]-2-oxoacetate;1-fluoro-4-iodobenzene;2-[1-(4-fluorophenyl)indazol-5-yl]-2-oxoacetic acid
CID 159268435
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid
CID 158432821
(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
CID 118058460
(2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten
CID 158331112
2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide
CID 123617775
1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 122555647
(3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 118058269
(3R)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 122555674
N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 123306555
(1R,2R)-2-amino-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;[(2R,3S)-3-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-3-hydroxy-2-methylpropyl] methanesulfonate;N-[(1R,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;(1S,2R)-1-(5-fluoro-2,2-dimethyl-3H-1,4-benzodioxin-7-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
CID 159046753

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid?
The IUPAC name of 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid (CID 160587719) is 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid.
What is the SMILES notation for 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid?
The canonical SMILES for 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid is CC(C)n1ccc2cc(Br)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)N[C@H](CN3CCCC3)[C@H](O)c3cc(F)c4c(c3)OCCO4)ccc21.CC(C)n1ccc2cc(C(=O)C(=O)O)ccc21.CCOC(=O)C(=O)c1ccc2c(ccn2C(C)C)c1.
What is the InChIKey of 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid?
The InChIKey is RCPLEFSZWJOWDM-PTVVCQEBSA-N. The full InChI is InChI=1S/C28H32FN3O5.C15H17NO3.C13H13NO3.C11H12BrN/c1-17(2)32-10-7-18-13-19(5-6-23(18)32)26(34)28(35)30-22(16-31-8-3-4-9-31)25(33)20-14-21(29)27-24(15-20)36-11-12-37-27;1-4-19-15(18)14(17)12-5-6-13-11(9-12)7-8-16(13)10(2)3;1-8(2)14-6-5-9-7-10(3-4-11(9)14)12(15)13(16)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13/h5-7,10,13-15,17,22,25,33H,3-4,8-9,11-12,16H2,1-2H3,(H,30,35);5-10H,4H2,1-3H3;3-8H,1-2H3,(H,16,17);3-8H,1-2H3/t22-,25-;;;/m1.../s1.
What are the key properties of 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid?
5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid has a molecular weight of 1238.26 g/mol, XLogP of 13.07, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-ylindole;ethyl 2-oxo-2-(1-propan-2-ylindol-5-yl)acetate;N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-(1-propan-2-ylindol-5-yl)acetamide;2-oxo-2-(1-propan-2-ylindol-5-yl)acetic acid is sourced from PubChem (CID 160587719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).