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Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide

C25H27Br2N2NaO5 — CID 160554460

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACsodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
SMILESCC(C)n1ccc2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C.[Na+].[OH-]
InChIInChI=1S/C13H14BrNO2.C12H12BrNO2.Na.H2O/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14;;/h4-8H,1-3H3;3-7H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyQYMOMERQRLQBRR-UHFFFAOYSA-M
MW618.30 g/mol
LogP4.28
Rot. Bonds4

About Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide

Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide (PubChem CID 160554460) has the molecular formula C25H27Br2N2NaO5 and a molecular weight of 618.30 g/mol. Its IUPAC name is sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide.

Molecular Properties

Compound NameSodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
PubChem CID160554460
Molecular FormulaC25H27Br2N2NaO5
Molecular Weight618.30 g/mol
Exact Mass616.02
IUPAC Namesodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
SMILESCC(C)n1ccc2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C.[Na+].[OH-]
InChIInChI=1S/C13H14BrNO2.C12H12BrNO2.Na.H2O/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14;;/h4-8H,1-3H3;3-7H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyQYMOMERQRLQBRR-UHFFFAOYSA-M
XLogP4.28
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide?
The IUPAC name of Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide (CID 160554460) is sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide.
What is the SMILES notation for Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide?
The canonical SMILES for Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide is CC(C)n1ccc2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C.[Na+].[OH-].
What is the InChIKey of Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide?
The InChIKey is QYMOMERQRLQBRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14BrNO2.C12H12BrNO2.Na.H2O/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14;;/h4-8H,1-3H3;3-7H,1-2H3,(H,15,16);;1H2/q;;+1;/p-1.
What are the key properties of Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide?
Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide has a molecular weight of 618.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide is sourced from PubChem (CID 160554460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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