5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide

C26H27N3O — CID 42808855

IUPAC5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)Nc3ccccc3)cc3cc(N)ccc32)cc1
InChIInChI=1S/C26H27N3O/c1-26(2,3)20-11-9-18(10-12-20)17-29-23-14-13-21(27)15-19(23)16-24(29)25(30)28-22-7-5-4-6-8-22/h4-16H,17,27H2,1-3H3,(H,28,30)
InChIKeyPYLBRLJHNQUVHL-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.82
Rot. Bonds4

About 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide

5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide (PubChem CID 42808855) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
PubChem CID42808855
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)Nc3ccccc3)cc3cc(N)ccc32)cc1
InChIInChI=1S/C26H27N3O/c1-26(2,3)20-11-9-18(10-12-20)17-29-23-14-13-21(27)15-19(23)16-24(29)25(30)28-22-7-5-4-6-8-22/h4-16H,17,27H2,1-3H3,(H,28,30)
InChIKeyPYLBRLJHNQUVHL-UHFFFAOYSA-N
XLogP5.82
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
CID 83272478
5-amino-1-[(3-fluorophenyl)methyl]-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130889
N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 23573441
5-(furan-2-carbonylamino)-1-[(3-methylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 91635435
(5-amino-1-benzylindol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 42806101
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
N-[(E)-1-(4-aminophenyl)ethylideneamino]-1-benzylindole-2-carboxamide
CID 27876412
S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56544298
N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
CID 42808775
N-benzyl-5-(thiophene-2-carbonylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 83289579
1-[(4-tert-butylphenyl)methyl]-5-[[2-(4-fluorophenyl)acetyl]amino]-N-(furan-2-ylmethyl)indole-2-carboxamide
CID 83272495

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide?
The IUPAC name of 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide (CID 42808855) is 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide?
The canonical SMILES for 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide is CC(C)(C)c1ccc(Cn2c(C(=O)Nc3ccccc3)cc3cc(N)ccc32)cc1.
What is the InChIKey of 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide?
The InChIKey is PYLBRLJHNQUVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-26(2,3)20-11-9-18(10-12-20)17-29-23-14-13-21(27)15-19(23)16-24(29)25(30)28-22-7-5-4-6-8-22/h4-16H,17,27H2,1-3H3,(H,28,30).
What are the key properties of 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide?
5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-tert-butylphenyl)methyl]-N-phenylindole-2-carboxamide is sourced from PubChem (CID 42808855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).