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

C21H23Cl2N3O2 — CID 89319669

IUPAC5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(N)ccc2n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c1-21(2,12-27)11-25-20(28)19-9-13-8-16(24)4-6-18(13)26(19)10-14-7-15(22)3-5-17(14)23/h3-9,27H,10-12,24H2,1-2H3,(H,25,28)
InChIKeyFZDSXZMJKCLEMV-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.33
Rot. Bonds6

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

5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (PubChem CID 89319669) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
PubChem CID89319669
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cc2cc(N)ccc2n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c1-21(2,12-27)11-25-20(28)19-9-13-8-16(24)4-6-18(13)26(19)10-14-7-15(22)3-5-17(14)23/h3-9,27H,10-12,24H2,1-2H3,(H,25,28)
InChIKeyFZDSXZMJKCLEMV-UHFFFAOYSA-N
XLogP4.33
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319553
5-chloro-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 59205417
4-amino-2-chloro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 110464984
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205451
4-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113293421
5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 42808855
5-amino-2-chloro-N-(2,2-dimethylpropyl)benzamide
CID 61166278
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
3-(2,4-dichloroanilino)-2,2-dimethylpropan-1-ol
CID 81413768
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
CID 112534129

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The IUPAC name of 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide (CID 89319669) is 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide.
What is the SMILES notation for 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The canonical SMILES for 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is CC(C)(CO)CNC(=O)c1cc2cc(N)ccc2n1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
The InChIKey is FZDSXZMJKCLEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-21(2,12-27)11-25-20(28)19-9-13-8-16(24)4-6-18(13)26(19)10-14-7-15(22)3-5-17(14)23/h3-9,27H,10-12,24H2,1-2H3,(H,25,28).
What are the key properties of 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide?
5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide has a molecular weight of 420.34 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide is sourced from PubChem (CID 89319669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).