N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid

C28H27F3N4O5 — CID 22258432

IUPACN-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cn2ccc3c(C(=O)NC4CCCC4C(=O)NO)cccc32)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O3.C2HF3O2/c1-16-14-17(18-6-2-3-9-22(18)27-16)15-30-13-12-19-20(7-5-11-24(19)30)25(31)28-23-10-4-8-21(23)26(32)29-33;3-2(4,5)1(6)7/h2-3,5-7,9,11-14,21,23,33H,4,8,10,15H2,1H3,(H,28,31)(H,29,32);(H,6,7)
InChIKeyXPLDBXLNFJSSCO-UHFFFAOYSA-N
MW556.54 g/mol
LogP4.58
Rot. Bonds5

About N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22258432) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID22258432
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC NameN-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cn2ccc3c(C(=O)NC4CCCC4C(=O)NO)cccc32)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O3.C2HF3O2/c1-16-14-17(18-6-2-3-9-22(18)27-16)15-30-13-12-19-20(7-5-11-24(19)30)25(31)28-23-10-4-8-21(23)26(32)29-33;3-2(4,5)1(6)7/h2-3,5-7,9,11-14,21,23,33H,4,8,10,15H2,1H3,(H,28,31)(H,29,32);(H,6,7)
InChIKeyXPLDBXLNFJSSCO-UHFFFAOYSA-N
XLogP4.58
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 22258432) is N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(Cn2ccc3c(C(=O)NC4CCCC4C(=O)NO)cccc32)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XPLDBXLNFJSSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C2HF3O2/c1-16-14-17(18-6-2-3-9-22(18)27-16)15-30-13-12-19-20(7-5-11-24(19)30)25(31)28-23-10-4-8-21(23)26(32)29-33;3-2(4,5)1(6)7/h2-3,5-7,9,11-14,21,23,33H,4,8,10,15H2,1H3,(H,28,31)(H,29,32);(H,6,7).
What are the key properties of N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxycarbamoyl)cyclopentyl]-1-[(2-methylquinolin-4-yl)methyl]indole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22258432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).