2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde

C16H11ClN2O4 — CID 3778869

IUPAC2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc([N+](=O)[O-])cc2c1C=O
InChIInChI=1S/C16H11ClN2O4/c1-23-15-5-2-9(17)6-12(15)16-13(8-20)11-7-10(19(21)22)3-4-14(11)18-16/h2-8,18H,1H3
InChIKeyNYMSUQJBHZUCTQ-UHFFFAOYSA-N
MW330.73 g/mol
LogP4.22
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde

2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde (PubChem CID 3778869) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde
PubChem CID3778869
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc([N+](=O)[O-])cc2c1C=O
InChIInChI=1S/C16H11ClN2O4/c1-23-15-5-2-9(17)6-12(15)16-13(8-20)11-7-10(19(21)22)3-4-14(11)18-16/h2-8,18H,1H3
InChIKeyNYMSUQJBHZUCTQ-UHFFFAOYSA-N
XLogP4.22
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 4640983
2-(4-chlorophenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3822875
2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3736320
7-fluoro-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 3474339
1-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)methanimine
CID 3520188
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980
2-methoxy-4-nitrobenzaldehyde
CID 2759599
9-methoxy-4-(2-methoxy-5-nitrophenyl)-6H-pyrrolo[3,4-c]carbazole-1,3-dione
CID 91289981
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
5-chloro-2-(3,4-dichlorophenyl)-1H-indole-3-carbaldehyde
CID 4209000
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde (CID 3778869) is 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde is COc1ccc(Cl)cc1-c1[nH]c2ccc([N+](=O)[O-])cc2c1C=O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The InChIKey is NYMSUQJBHZUCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c1-23-15-5-2-9(17)6-12(15)16-13(8-20)11-7-10(19(21)22)3-4-14(11)18-16/h2-8,18H,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde?
2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde has a molecular weight of 330.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3778869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).