4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide

C18H13ClN4O4 — CID 3696739

IUPAC4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H13ClN4O4/c1-2-9-22-14-6-4-3-5-12(14)16(18(22)25)20-21-17(24)11-7-8-13(19)15(10-11)23(26)27/h2-8,10,25H,1,9H2/b21-20+
InChIKeyKCTPPRJRXWWLEN-QZQOTICOSA-N
MW384.78 g/mol
LogP5.02
Rot. Bonds5

About 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide

4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide (PubChem CID 3696739) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide
PubChem CID3696739
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H13ClN4O4/c1-2-9-22-14-6-4-3-5-12(14)16(18(22)25)20-21-17(24)11-7-8-13(19)15(10-11)23(26)27/h2-8,10,25H,1,9H2/b21-20+
InChIKeyKCTPPRJRXWWLEN-QZQOTICOSA-N
XLogP5.02
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.78
LogP ≤ 55.02
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': 'isolated_alkene', '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-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805
N'-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-N-(4-nitrophenyl)oxamide
CID 3101776
N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
CID 5030905
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
CID 1221715
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide (CID 3696739) is 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide is C=CCn1c(O)c(/N=N/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide?
The InChIKey is KCTPPRJRXWWLEN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-2-9-22-14-6-4-3-5-12(14)16(18(22)25)20-21-17(24)11-7-8-13(19)15(10-11)23(26)27/h2-8,10,25H,1,9H2/b21-20+.
What are the key properties of 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide?
4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide has a molecular weight of 384.78 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-nitrobenzamide is sourced from PubChem (CID 3696739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).