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

C24H27N3O2 — CID 54580114

IUPAC5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCc1ccc(C)c(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIInChI=1S/C24H27N3O2/c1-16-5-6-17(2)20(9-16)13-27-21-8-7-18(12-25)10-19(21)11-22(27)23(29)26-14-24(3,4)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29)
InChIKeyOTPJCLRWQYHHMN-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.93
Rot. Bonds6

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

5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 54580114) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID54580114
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCc1ccc(C)c(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIInChI=1S/C24H27N3O2/c1-16-5-6-17(2)20(9-16)13-27-21-8-7-18(12-25)10-19(21)11-22(27)23(29)26-14-24(3,4)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29)
InChIKeyOTPJCLRWQYHHMN-UHFFFAOYSA-N
XLogP3.93
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 54580114) is 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is Cc1ccc(C)c(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1.
What is the InChIKey of 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is OTPJCLRWQYHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16-5-6-17(2)20(9-16)13-27-21-8-7-18(12-25)10-19(21)11-22(27)23(29)26-14-24(3,4)15-28/h5-11,28H,13-15H2,1-4H3,(H,26,29).
What are the key properties of 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 54580114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).