2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde

C21H16N2O5 — CID 27310345

IUPAC2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc2ccccc12
InChIInChI=1S/C21H16N2O5/c24-12-18-17-4-2-1-3-14(17)5-8-20(18)28-13-21(25)22-10-9-15-11-16(23(26)27)6-7-19(15)22/h1-8,11-12H,9-10,13H2
InChIKeyDINXJFVFZURPNA-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde

2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde (PubChem CID 27310345) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde
PubChem CID27310345
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc2ccccc12
InChIInChI=1S/C21H16N2O5/c24-12-18-17-4-2-1-3-14(17)5-8-20(18)28-13-21(25)22-10-9-15-11-16(23(26)27)6-7-19(15)22/h1-8,11-12H,9-10,13H2
InChIKeyDINXJFVFZURPNA-UHFFFAOYSA-N
XLogP3.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 37323066
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-(2,4-difluorophenoxy)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 31754660
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 46644916

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde?
The IUPAC name of 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde (CID 27310345) is 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde is O=Cc1c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)ccc2ccccc12.
What is the InChIKey of 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde?
The InChIKey is DINXJFVFZURPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-12-18-17-4-2-1-3-14(17)5-8-20(18)28-13-21(25)22-10-9-15-11-16(23(26)27)6-7-19(15)22/h1-8,11-12H,9-10,13H2.
What are the key properties of 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde?
2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde has a molecular weight of 376.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde is sourced from PubChem (CID 27310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).