2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde

C21H18N4O2 — CID 89479943

IUPAC2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde
SMILESCOc1cccc(NC(C=O)(c2cncnc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2/c1-27-17-6-4-5-16(9-17)25-21(13-26,15-10-22-14-23-11-15)19-12-24-20-8-3-2-7-18(19)20/h2-14,24-25H,1H3
InChIKeyLAIFELWIUVVFQS-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.52
Rot. Bonds6

About 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde

2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde (PubChem CID 89479943) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde
PubChem CID89479943
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde
SMILESCOc1cccc(NC(C=O)(c2cncnc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2/c1-27-17-6-4-5-16(9-17)25-21(13-26,15-10-22-14-23-11-15)19-12-24-20-8-3-2-7-18(19)20/h2-14,24-25H,1H3
InChIKeyLAIFELWIUVVFQS-UHFFFAOYSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(1H-indol-3-yl)-1-(3-methoxyphenyl)ethyl]-1H-indole
CID 155816956
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
2-[(1R)-1-(1H-indol-3-yl)-1-(4-methoxyphenyl)ethyl]-5-methoxyphenol
CID 102503116
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrazolo[1,5-a]pyridin-7-ylethanone
CID 86728634
(2S)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 135569636
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methoxyanilino)pyridine-2-carboxamide
CID 109215319
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2,4-dimethoxybenzenesulfonamide
CID 113084136
N-(3-methoxyphenyl)-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992713
5,6-dimethoxy-N-(3-methoxyphenyl)-1H-indole-3-carboxamide
CID 113206986

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde?
The IUPAC name of 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde (CID 89479943) is 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde is COc1cccc(NC(C=O)(c2cncnc2)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde?
The InChIKey is LAIFELWIUVVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-17-6-4-5-16(9-17)25-21(13-26,15-10-22-14-23-11-15)19-12-24-20-8-3-2-7-18(19)20/h2-14,24-25H,1H3.
What are the key properties of 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde?
2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde has a molecular weight of 358.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylacetaldehyde is sourced from PubChem (CID 89479943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).