4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde

C24H28N4O7 — CID 159830125

IUPAC4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde
SMILESCCO.COc1ccc2c(c(C=O)cn2C)c1N.COc1ccc2c(c(C=O)cn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4.C11H12N2O2.C2H6O/c1-12-5-7(6-14)10-8(12)3-4-9(17-2)11(10)13(15)16;1-13-5-7(6-14)10-8(13)3-4-9(15-2)11(10)12;1-2-3/h3-6H,1-2H3;3-6H,12H2,1-2H3;3H,2H2,1H3
InChIKeyNNIWGRHQSFOFNP-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.49
Rot. Bonds5

About 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde

4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde (PubChem CID 159830125) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde
PubChem CID159830125
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde
SMILESCCO.COc1ccc2c(c(C=O)cn2C)c1N.COc1ccc2c(c(C=O)cn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4.C11H12N2O2.C2H6O/c1-12-5-7(6-14)10-8(12)3-4-9(17-2)11(10)13(15)16;1-13-5-7(6-14)10-8(13)3-4-9(15-2)11(10)12;1-2-3/h3-6H,1-2H3;3-6H,12H2,1-2H3;3H,2H2,1H3
InChIKeyNNIWGRHQSFOFNP-UHFFFAOYSA-N
XLogP3.49
TPSA151.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

(4-amino-5-methoxy-1-methylindol-3-yl)methanol
CID 119090872
3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 126574372
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
(3-formyl-1-methylindol-4-yl) N-ethyl-N-methylcarbamate
CID 71536274
3-formyl-7-methoxy-1-methylindole-4-carbonitrile
CID 82394067
3-formyl-7-methoxy-1-methylindole-4-sulfonyl chloride
CID 82374092
3-amino-4-methoxy-2-methylbenzaldehyde
CID 150747577
2-(3-amino-6-methoxy-2-nitrophenyl)ethanol;azane
CID 21320601
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde?
The IUPAC name of 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde (CID 159830125) is 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde.
What is the SMILES notation for 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde?
The canonical SMILES for 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde is CCO.COc1ccc2c(c(C=O)cn2C)c1N.COc1ccc2c(c(C=O)cn2C)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde?
The InChIKey is NNIWGRHQSFOFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4.C11H12N2O2.C2H6O/c1-12-5-7(6-14)10-8(12)3-4-9(17-2)11(10)13(15)16;1-13-5-7(6-14)10-8(13)3-4-9(15-2)11(10)12;1-2-3/h3-6H,1-2H3;3-6H,12H2,1-2H3;3H,2H2,1H3.
What are the key properties of 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde?
4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde has a molecular weight of 484.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde is sourced from PubChem (CID 159830125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).