1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

C23H24BrN3O3 — CID 24890184

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCOc1ccc(Br)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C23H24BrN3O3/c1-23(2,14-28)13-26-22(29)20-10-16-8-15(11-25)4-6-19(16)27(20)12-17-9-18(24)5-7-21(17)30-3/h4-10,28H,12-14H2,1-3H3,(H,26,29)
InChIKeyUTHASPYTZKMVCB-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.08
Rot. Bonds7

About 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide

1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 24890184) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID24890184
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCOc1ccc(Br)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C23H24BrN3O3/c1-23(2,14-28)13-26-22(29)20-10-16-8-15(11-25)4-6-19(16)27(20)12-17-9-18(24)5-7-21(17)30-3/h4-10,28H,12-14H2,1-3H3,(H,26,29)
InChIKeyUTHASPYTZKMVCB-UHFFFAOYSA-N
XLogP4.08
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 24890184) is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is COc1ccc(Br)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is UTHASPYTZKMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-23(2,14-28)13-26-22(29)20-10-16-8-15(11-25)4-6-19(16)27(20)12-17-9-18(24)5-7-21(17)30-3/h4-10,28H,12-14H2,1-3H3,(H,26,29).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 24890184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).