N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

C30H33FN4O2 — CID 23573447

IUPACN-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C30H33FN4O2/c1-30(2,3)18-28(36)32-23-12-15-26-21(16-23)17-27(35(26)19-20-8-6-7-9-25(20)31)29(37)33-22-10-13-24(14-11-22)34(4)5/h6-17H,18-19H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyGGIGKLMYKHYRTF-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.52
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide

N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (PubChem CID 23573447) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
PubChem CID23573447
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C30H33FN4O2/c1-30(2,3)18-28(36)32-23-12-15-26-21(16-23)17-27(35(26)19-20-8-6-7-9-25(20)31)29(37)33-22-10-13-24(14-11-22)34(4)5/h6-17H,18-19H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyGGIGKLMYKHYRTF-UHFFFAOYSA-N
XLogP6.52
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (CID 23573447) is N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is CN(C)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The InChIKey is GGIGKLMYKHYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-30(2,3)18-28(36)32-23-12-15-26-21(16-23)17-27(35(26)19-20-8-6-7-9-25(20)31)29(37)33-22-10-13-24(14-11-22)34(4)5/h6-17H,18-19H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 23573447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).