N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide

C31H31F3N4O5 — CID 171482053

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(Cc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccc([N+](=O)[O-])cc23)cc1)NO
InChIInChI=1S/C31H31F3N4O5/c32-31(33,34)25-12-8-22(9-13-25)19-37-20-24(27-18-26(38(42)43)14-15-28(27)37)17-21-6-10-23(11-7-21)30(40)35-16-4-2-1-3-5-29(39)36-41/h6-15,18,20,41H,1-5,16-17,19H2,(H,35,40)(H,36,39)
InChIKeyXAELGAKMTYZEFY-UHFFFAOYSA-N
MW596.61 g/mol
LogP6.39
Rot. Bonds13

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide (PubChem CID 171482053) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide
PubChem CID171482053
Molecular FormulaC31H31F3N4O5
Molecular Weight596.61 g/mol
Exact Mass596.22
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(Cc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccc([N+](=O)[O-])cc23)cc1)NO
InChIInChI=1S/C31H31F3N4O5/c32-31(33,34)25-12-8-22(9-13-25)19-37-20-24(27-18-26(38(42)43)14-15-28(27)37)17-21-6-10-23(11-7-21)30(40)35-16-4-2-1-3-5-29(39)36-41/h6-15,18,20,41H,1-5,16-17,19H2,(H,35,40)(H,36,39)
InChIKeyXAELGAKMTYZEFY-UHFFFAOYSA-N
XLogP6.39
TPSA126.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-nitrobenzamide
CID 46890621
N-[7-(hydroxyamino)-7-oxoheptyl]-3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzamide
CID 175583205
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443328
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783
3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83279167
5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 118335406
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
CID 2727943
6-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374698
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide (CID 171482053) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide is O=C(CCCCCCNC(=O)c1ccc(Cc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccc([N+](=O)[O-])cc23)cc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide?
The InChIKey is XAELGAKMTYZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c32-31(33,34)25-12-8-22(9-13-25)19-37-20-24(27-18-26(38(42)43)14-15-28(27)37)17-21-6-10-23(11-7-21)30(40)35-16-4-2-1-3-5-29(39)36-41/h6-15,18,20,41H,1-5,16-17,19H2,(H,35,40)(H,36,39).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide has a molecular weight of 596.61 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]benzamide is sourced from PubChem (CID 171482053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).