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

C29H29FN4O3 — CID 23573446

IUPACN-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(N)=O)cc1)n2Cc1ccccc1F
InChIInChI=1S/C29H29FN4O3/c1-29(2,3)16-26(35)32-22-12-13-24-20(14-22)15-25(34(24)17-19-6-4-5-7-23(19)30)28(37)33-21-10-8-18(9-11-21)27(31)36/h4-15H,16-17H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37)
InChIKeySCRMLTMONJRUCH-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.55
Rot. Bonds7

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

N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (PubChem CID 23573446) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
PubChem CID23573446
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC NameN-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(N)=O)cc1)n2Cc1ccccc1F
InChIInChI=1S/C29H29FN4O3/c1-29(2,3)16-26(35)32-22-12-13-24-20(14-22)15-25(34(24)17-19-6-4-5-7-23(19)30)28(37)33-21-10-8-18(9-11-21)27(31)36/h4-15H,16-17H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37)
InChIKeySCRMLTMONJRUCH-UHFFFAOYSA-N
XLogP5.55
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide (CID 23573446) is N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccc(C(N)=O)cc1)n2Cc1ccccc1F.
What is the InChIKey of N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
The InChIKey is SCRMLTMONJRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-29(2,3)16-26(35)32-22-12-13-24-20(14-22)15-25(34(24)17-19-6-4-5-7-23(19)30)28(37)33-21-10-8-18(9-11-21)27(31)36/h4-15H,16-17H2,1-3H3,(H2,31,36)(H,32,35)(H,33,37).
What are the key properties of N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide?
N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 23573446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).