4-amino-1-benzyl-2-methylindole-3-carbaldehyde

C17H16N2O — CID 89261415

IUPAC4-amino-1-benzyl-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2c(N)cccc2n1Cc1ccccc1
InChIInChI=1S/C17H16N2O/c1-12-14(11-20)17-15(18)8-5-9-16(17)19(12)10-13-6-3-2-4-7-13/h2-9,11H,10,18H2,1H3
InChIKeyDZTCHDGKYADPST-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.39
Rot. Bonds3

About 4-amino-1-benzyl-2-methylindole-3-carbaldehyde

4-amino-1-benzyl-2-methylindole-3-carbaldehyde (PubChem CID 89261415) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-amino-1-benzyl-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-benzyl-2-methylindole-3-carbaldehyde
PubChem CID89261415
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-amino-1-benzyl-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2c(N)cccc2n1Cc1ccccc1
InChIInChI=1S/C17H16N2O/c1-12-14(11-20)17-15(18)8-5-9-16(17)19(12)10-13-6-3-2-4-7-13/h2-9,11H,10,18H2,1H3
InChIKeyDZTCHDGKYADPST-UHFFFAOYSA-N
XLogP3.39
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-2-methylindole-3-carbaldehyde?
The IUPAC name of 4-amino-1-benzyl-2-methylindole-3-carbaldehyde (CID 89261415) is 4-amino-1-benzyl-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 4-amino-1-benzyl-2-methylindole-3-carbaldehyde?
The canonical SMILES for 4-amino-1-benzyl-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2c(N)cccc2n1Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-2-methylindole-3-carbaldehyde?
The InChIKey is DZTCHDGKYADPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-14(11-20)17-15(18)8-5-9-16(17)19(12)10-13-6-3-2-4-7-13/h2-9,11H,10,18H2,1H3.
What are the key properties of 4-amino-1-benzyl-2-methylindole-3-carbaldehyde?
4-amino-1-benzyl-2-methylindole-3-carbaldehyde has a molecular weight of 264.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 89261415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).