1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde

C17H15N3O3 — CID 15248760

IUPAC1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C17H15N3O3/c1-18(12-7-9-13(10-8-12)20(22)23)17-14-5-3-4-6-15(14)19(2)16(17)11-21/h3-11H,1-2H3
InChIKeyQYKIHSZLKXADAU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.67
Rot. Bonds4

About 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde

1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde (PubChem CID 15248760) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde
PubChem CID15248760
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C17H15N3O3/c1-18(12-7-9-13(10-8-12)20(22)23)17-14-5-3-4-6-15(14)19(2)16(17)11-21/h3-11H,1-2H3
InChIKeyQYKIHSZLKXADAU-UHFFFAOYSA-N
XLogP3.67
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.67
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

N-methyl-4-nitro-N-phenylaniline
CID 11287619
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
2-[(E)-2-(dimethylamino)ethenyl]-1-methylindole-3-carbaldehyde;ethane
CID 91058510
4-hydroxy-1-methyl-3-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135496935
(1,2-dimethylindol-3-yl)-(4-nitrophenyl)imino-diphenyl-λ5-phosphane
CID 4224465
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-N-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbazol-3-yl]-N-(4-nitrophenyl)carbazol-3-amine
CID 138505633

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde?
The IUPAC name of 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde (CID 15248760) is 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde?
The canonical SMILES for 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde is CN(c1ccc([N+](=O)[O-])cc1)c1c(C=O)n(C)c2ccccc12.
What is the InChIKey of 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde?
The InChIKey is QYKIHSZLKXADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-18(12-7-9-13(10-8-12)20(22)23)17-14-5-3-4-6-15(14)19(2)16(17)11-21/h3-11H,1-2H3.
What are the key properties of 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde?
1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde has a molecular weight of 309.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(N-methyl-4-nitroanilino)indole-2-carbaldehyde is sourced from PubChem (CID 15248760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).