2-(3-formyl-2-methylindol-1-yl)acetate

C12H10NO3- — CID 5175467

IUPAC2-(3-formyl-2-methylindol-1-yl)acetate
SMILESCc1c(C=O)c2ccccc2n1CC(=O)[O-]
InChIInChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)/p-1
InChIKeySPDRKMLFDFIREG-UHFFFAOYSA-M
MW216.22 g/mol
LogP0.51
Rot. Bonds3

About 2-(3-formyl-2-methylindol-1-yl)acetate

2-(3-formyl-2-methylindol-1-yl)acetate (PubChem CID 5175467) has the molecular formula C12H10NO3- and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(3-formyl-2-methylindol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-formyl-2-methylindol-1-yl)acetate
PubChem CID5175467
Molecular FormulaC12H10NO3-
Molecular Weight216.22 g/mol
Exact Mass216.07
IUPAC Name2-(3-formyl-2-methylindol-1-yl)acetate
SMILESCc1c(C=O)c2ccccc2n1CC(=O)[O-]
InChIInChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)/p-1
InChIKeySPDRKMLFDFIREG-UHFFFAOYSA-M
XLogP0.51
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802955
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155
N-(2,3-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 965806
N-(2,4-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802610
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylindole-3-carbaldehyde
CID 783760
2-methyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indole-3-carbaldehyde
CID 7098941
N-(2,5-dichlorophenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 4201665
2-methyl-1-[[(2S)-oxiran-2-yl]methyl]indole-3-carbaldehyde
CID 51674653
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
2-(3-formyl-2-methylindol-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 976850
1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
CID 6502483
2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
CID 88500596

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2-methylindol-1-yl)acetate?
The IUPAC name of 2-(3-formyl-2-methylindol-1-yl)acetate (CID 5175467) is 2-(3-formyl-2-methylindol-1-yl)acetate.
What is the SMILES notation for 2-(3-formyl-2-methylindol-1-yl)acetate?
The canonical SMILES for 2-(3-formyl-2-methylindol-1-yl)acetate is Cc1c(C=O)c2ccccc2n1CC(=O)[O-].
What is the InChIKey of 2-(3-formyl-2-methylindol-1-yl)acetate?
The InChIKey is SPDRKMLFDFIREG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-(3-formyl-2-methylindol-1-yl)acetate?
2-(3-formyl-2-methylindol-1-yl)acetate has a molecular weight of 216.22 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2-methylindol-1-yl)acetate is sourced from PubChem (CID 5175467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).