2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid

C37H26Br2F2N2O7 — CID 91107147

IUPAC2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(C)c3c(C)n(C(=O)c4ccc(Br)cc4)c4cc(F)c(O)cc34)c(F)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C37H26Br2F2N2O7/c1-17(34-19(3)43(30-15-27(40)31(44)12-26(30)34)36(48)21-6-10-23(39)11-7-21)37(49)50-32-13-25-24(14-33(45)46)18(2)42(29(25)16-28(32)41)35(47)20-4-8-22(38)9-5-20/h4-13,15-17,44H,14H2,1-3H3,(H,45,46)
InChIKeyNPZMHYZNKIRRLY-UHFFFAOYSA-N
MW808.43 g/mol
LogP8.43
Rot. Bonds7

About 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid

2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 91107147) has the molecular formula C37H26Br2F2N2O7 and a molecular weight of 808.43 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID91107147
Molecular FormulaC37H26Br2F2N2O7
Molecular Weight808.43 g/mol
Exact Mass806.01
IUPAC Name2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(C)c3c(C)n(C(=O)c4ccc(Br)cc4)c4cc(F)c(O)cc34)c(F)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C37H26Br2F2N2O7/c1-17(34-19(3)43(30-15-27(40)31(44)12-26(30)34)36(48)21-6-10-23(39)11-7-21)37(49)50-32-13-25-24(14-33(45)46)18(2)42(29(25)16-28(32)41)35(47)20-4-8-22(38)9-5-20/h4-13,15-17,44H,14H2,1-3H3,(H,45,46)
InChIKeyNPZMHYZNKIRRLY-UHFFFAOYSA-N
XLogP8.43
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.43
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-fluorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
CID 11186887
2-[1-(4-Bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10431192
4-[1-(4-Bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
3-[1-(4-Bromobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid
CID 11316001
9-(4-Fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445332
Methyl 2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 154107751
Benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 14049966
2-[1-(4-Bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453557
2-[1-(4-Bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453558
2-[1-(4-Ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
2-[1-(4-Ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453603
(1-Benzoyl-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 18453719

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid (CID 91107147) is 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OC(=O)C(C)c3c(C)n(C(=O)c4ccc(Br)cc4)c4cc(F)c(O)cc34)c(F)cc2n1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is NPZMHYZNKIRRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Br2F2N2O7/c1-17(34-19(3)43(30-15-27(40)31(44)12-26(30)34)36(48)21-6-10-23(39)11-7-21)37(49)50-32-13-25-24(14-33(45)46)18(2)42(29(25)16-28(32)41)35(47)20-4-8-22(38)9-5-20/h4-13,15-17,44H,14H2,1-3H3,(H,45,46).
What are the key properties of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 808.43 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoyloxy]-6-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 91107147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).