N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide

C16H12N4O5 — CID 45108901

IUPACN-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide
SMILESCC(=O)n1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc21
InChIInChI=1S/C16H12N4O5/c1-10(21)19-9-11(12-4-2-3-5-13(12)19)8-17-18-16(22)14-6-7-15(25-14)20(23)24/h2-9H,1H3,(H,18,22)/b17-8+
InChIKeyRYRPKIRIBNRQJK-CAOOACKPSA-N
MW340.30 g/mol
LogP2.57
Rot. Bonds4

About N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide

N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide (PubChem CID 45108901) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide
PubChem CID45108901
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC NameN-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide
SMILESCC(=O)n1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc21
InChIInChI=1S/C16H12N4O5/c1-10(21)19-9-11(12-4-2-3-5-13(12)19)8-17-18-16(22)14-6-7-15(25-14)20(23)24/h2-9H,1H3,(H,18,22)/b17-8+
InChIKeyRYRPKIRIBNRQJK-CAOOACKPSA-N
XLogP2.57
TPSA119.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
N-[(E)-furan-2-ylmethylideneamino]-5-nitrofuran-2-carboxamide
CID 45108950
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
1-ethyl-N-[(5-nitrofuran-2-yl)methylideneamino]-4-oxoquinoline-3-carboxamide
CID 71597983
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[4-[(1-acetylindol-3-yl)methylideneamino]phenyl]acetamide
CID 849604
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251
N-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370346
2-N,5-N-bis[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]furan-2,5-dicarboxamide
CID 135837519
2-N,5-N-bis[(1-hydroxynaphthalen-2-yl)methylideneamino]furan-2,5-dicarboxamide
CID 4670148
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide (CID 45108901) is N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide is CC(=O)n1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide?
The InChIKey is RYRPKIRIBNRQJK-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N4O5/c1-10(21)19-9-11(12-4-2-3-5-13(12)19)8-17-18-16(22)14-6-7-15(25-14)20(23)24/h2-9H,1H3,(H,18,22)/b17-8+.
What are the key properties of N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide?
N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide has a molecular weight of 340.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 45108901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).