2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde

C18H14N2O4 — CID 91690377

IUPAC2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4/c1-12-16(11-21)15-4-2-3-5-17(15)19(12)18(22)10-13-6-8-14(9-7-13)20(23)24/h2-9,11H,10H2,1H3
InChIKeyWCHUTHWTVHOAAA-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.55
Rot. Bonds4

About 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde

2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde (PubChem CID 91690377) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
PubChem CID91690377
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4/c1-12-16(11-21)15-4-2-3-5-17(15)19(12)18(22)10-13-6-8-14(9-7-13)20(23)24/h2-9,11H,10H2,1H3
InChIKeyWCHUTHWTVHOAAA-UHFFFAOYSA-N
XLogP3.55
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.55
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-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde
CID 91690166
2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
CID 171484516
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3388547
2-methyl-1-[2-(4-nitrophenoxy)acetyl]indole-3-carbohydrazide
CID 99971144
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde (CID 91690377) is 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde?
The InChIKey is WCHUTHWTVHOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-12-16(11-21)15-4-2-3-5-17(15)19(12)18(22)10-13-6-8-14(9-7-13)20(23)24/h2-9,11H,10H2,1H3.
What are the key properties of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde?
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde has a molecular weight of 322.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde is sourced from PubChem (CID 91690377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).