2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide

C20H15N5O4 — CID 3313507

IUPAC2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide
SMILESCCc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1
InChIInChI=1S/C20H15N5O4/c1-2-11-9-14(13-5-3-4-6-16(13)21-11)19(26)24-23-18-15-10-12(25(28)29)7-8-17(15)22-20(18)27/h3-10,22,27H,2H2,1H3/b24-23+
InChIKeyXELOJBOAXDYZJW-WCWDXBQESA-N
MW389.37 g/mol
LogP4.82
Rot. Bonds4

About 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide

2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide (PubChem CID 3313507) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide
PubChem CID3313507
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide
SMILESCCc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1
InChIInChI=1S/C20H15N5O4/c1-2-11-9-14(13-5-3-4-6-16(13)21-11)19(26)24-23-18-15-10-12(25(28)29)7-8-17(15)22-20(18)27/h3-10,22,27H,2H2,1H3/b24-23+
InChIKeyXELOJBOAXDYZJW-WCWDXBQESA-N
XLogP4.82
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide?
The IUPAC name of 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide (CID 3313507) is 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide is CCc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1.
What is the InChIKey of 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide?
The InChIKey is XELOJBOAXDYZJW-WCWDXBQESA-N. The full InChI is InChI=1S/C20H15N5O4/c1-2-11-9-14(13-5-3-4-6-16(13)21-11)19(26)24-23-18-15-10-12(25(28)29)7-8-17(15)22-20(18)27/h3-10,22,27H,2H2,1H3/b24-23+.
What are the key properties of 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide?
2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide has a molecular weight of 389.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]quinoline-4-carboxamide is sourced from PubChem (CID 3313507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).