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

C23H24ClN3O2 — CID 54584078

IUPAC1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C23H24ClN3O2/c1-15-4-6-19(24)9-18(15)12-27-20-7-5-16(11-25)8-17(20)10-21(27)22(29)26-13-23(2,3)14-28/h4-10,28H,12-14H2,1-3H3,(H,26,29)
InChIKeyGDGMHYASAZSGQQ-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.27
Rot. Bonds6

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

1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 54584078) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID54584078
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIInChI=1S/C23H24ClN3O2/c1-15-4-6-19(24)9-18(15)12-27-20-7-5-16(11-25)8-17(20)10-21(27)22(29)26-13-23(2,3)14-28/h4-10,28H,12-14H2,1-3H3,(H,26,29)
InChIKeyGDGMHYASAZSGQQ-UHFFFAOYSA-N
XLogP4.27
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 54584078) is 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is Cc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21.
What is the InChIKey of 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is GDGMHYASAZSGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-15-4-6-19(24)9-18(15)12-27-20-7-5-16(11-25)8-17(20)10-21(27)22(29)26-13-23(2,3)14-28/h4-10,28H,12-14H2,1-3H3,(H,26,29).
What are the key properties of 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 54584078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).