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

C31H33FN4O3 — CID 22144662

IUPAC5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C31H33FN4O3/c1-31(2,3)18-28(37)33-24-14-15-26-22(16-24)17-27(36(26)19-21-8-6-7-9-25(21)32)29(38)34-23-12-10-20(11-13-23)30(39)35(4)5/h6-17H,18-19H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyHTZUVTTUPQMHOG-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.16
Rot. Bonds7

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

5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (PubChem CID 22144662) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
PubChem CID22144662
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C31H33FN4O3/c1-31(2,3)18-28(37)33-24-14-15-26-22(16-24)17-27(36(26)19-21-8-6-7-9-25(21)32)29(38)34-23-12-10-20(11-13-23)30(39)35(4)5/h6-17H,18-19H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyHTZUVTTUPQMHOG-UHFFFAOYSA-N
XLogP6.16
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (CID 22144662) is 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is CN(C)C(=O)c1ccc(NC(=O)c2cc3cc(NC(=O)CC(C)(C)C)ccc3n2Cc2ccccc2F)cc1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The InChIKey is HTZUVTTUPQMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-31(2,3)18-28(37)33-24-14-15-26-22(16-24)17-27(36(26)19-21-8-6-7-9-25(21)32)29(38)34-23-12-10-20(11-13-23)30(39)35(4)5/h6-17H,18-19H2,1-5H3,(H,33,37)(H,34,38).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 22144662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).