1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde

C20H12N2O5 — CID 100817457

IUPAC1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c2ccccc12
InChIInChI=1S/C20H12N2O5/c23-12-13-11-21(16-7-3-1-5-14(13)16)20(24)19-10-9-18(27-19)15-6-2-4-8-17(15)22(25)26/h1-12H
InChIKeyNYMTUXJRQAIHPJ-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.31
Rot. Bonds4

About 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde

1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde (PubChem CID 100817457) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
PubChem CID100817457
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c2ccccc12
InChIInChI=1S/C20H12N2O5/c23-12-13-11-21(16-7-3-1-5-14(13)16)20(24)19-10-9-18(27-19)15-6-2-4-8-17(15)22(25)26/h1-12H
InChIKeyNYMTUXJRQAIHPJ-UHFFFAOYSA-N
XLogP4.31
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817588
1-[5-(2-nitrophenyl)furan-2-yl]ethanone
CID 2755858
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817550
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689497
6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4771653
1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
CID 99971310
2-(2,3-dihydro-1H-inden-2-yl)-1-[2-[5-(2-nitrophenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3706628
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The IUPAC name of 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde (CID 100817457) is 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde is O=Cc1cn(C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c2ccccc12.
What is the InChIKey of 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
The InChIKey is NYMTUXJRQAIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-12-13-11-21(16-7-3-1-5-14(13)16)20(24)19-10-9-18(27-19)15-6-2-4-8-17(15)22(25)26/h1-12H.
What are the key properties of 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde?
1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde has a molecular weight of 360.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde is sourced from PubChem (CID 100817457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).