N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid

C29H29F3N4O6 — CID 18379037

IUPACN-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cn2ccc3cc(C(=O)NC4(CC(=O)NO)CCOCC4)ccc32)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O4.C2HF3O2/c1-18-14-21(22-4-2-3-5-23(22)28-18)17-31-11-8-19-15-20(6-7-24(19)31)26(33)29-27(16-25(32)30-34)9-12-35-13-10-27;3-2(4,5)1(6)7/h2-8,11,14-15,34H,9-10,12-13,16-17H2,1H3,(H,29,33)(H,30,32);(H,6,7)
InChIKeyLTVPTZOYUOJRKT-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18379037) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID18379037
Molecular FormulaC29H29F3N4O6
Molecular Weight586.57 g/mol
Exact Mass586.20
IUPAC NameN-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cn2ccc3cc(C(=O)NC4(CC(=O)NO)CCOCC4)ccc32)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O4.C2HF3O2/c1-18-14-21(22-4-2-3-5-23(22)28-18)17-31-11-8-19-15-20(6-7-24(19)31)26(33)29-27(16-25(32)30-34)9-12-35-13-10-27;3-2(4,5)1(6)7/h2-8,11,14-15,34H,9-10,12-13,16-17H2,1H3,(H,29,33)(H,30,32);(H,6,7)
InChIKeyLTVPTZOYUOJRKT-UHFFFAOYSA-N
XLogP4.35
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 18379037) is N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(Cn2ccc3cc(C(=O)NC4(CC(=O)NO)CCOCC4)ccc32)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTVPTZOYUOJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4.C2HF3O2/c1-18-14-21(22-4-2-3-5-23(22)28-18)17-31-11-8-19-15-20(6-7-24(19)31)26(33)29-27(16-25(32)30-34)9-12-35-13-10-27;3-2(4,5)1(6)7/h2-8,11,14-15,34H,9-10,12-13,16-17H2,1H3,(H,29,33)(H,30,32);(H,6,7).
What are the key properties of N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18379037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).