N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide

C19H18N4O4 — CID 135824408

IUPACN-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
SMILESCCCCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N4O4/c1-2-3-11-22-16-10-5-4-9-15(16)17(19(22)25)20-21-18(24)13-7-6-8-14(12-13)23(26)27/h4-10,12,25H,2-3,11H2,1H3/b21-20+
InChIKeyBMMSPXVRQQKJHO-QZQOTICOSA-N
MW366.38 g/mol
LogP4.98
Rot. Bonds6

About N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide

N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide (PubChem CID 135824408) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
PubChem CID135824408
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
SMILESCCCCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N4O4/c1-2-3-11-22-16-10-5-4-9-15(16)17(19(22)25)20-21-18(24)13-7-6-8-14(12-13)23(26)27/h4-10,12,25H,2-3,11H2,1H3/b21-20+
InChIKeyBMMSPXVRQQKJHO-QZQOTICOSA-N
XLogP4.98
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N'-(2-hydroxy-1-propylindol-3-yl)imino-N-(3-nitrophenyl)oxamide
CID 4573569
4-bromo-N-(1-butyl-2-hydroxyindol-3-yl)imino-1H-pyrrole-2-carboxamide
CID 135846592
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
CID 135776331
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The IUPAC name of N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide (CID 135824408) is N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide.
What is the SMILES notation for N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The canonical SMILES for N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide is CCCCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The InChIKey is BMMSPXVRQQKJHO-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-2-3-11-22-16-10-5-4-9-15(16)17(19(22)25)20-21-18(24)13-7-6-8-14(12-13)23(26)27/h4-10,12,25H,2-3,11H2,1H3/b21-20+.
What are the key properties of N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide is sourced from PubChem (CID 135824408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).