2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C16H16N4O — CID 57294772

IUPAC2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(n1)NC(=O)C2=Cc1cc2c([nH]1)CCCC2
InChIInChI=1S/C16H16N4O/c1-9-17-8-13-12(16(21)20-15(13)18-9)7-11-6-10-4-2-3-5-14(10)19-11/h6-8,19H,2-5H2,1H3,(H,17,18,20,21)
InChIKeyYZSSNTCHOKCKMF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.48
Rot. Bonds1

About 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 57294772) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID57294772
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(n1)NC(=O)C2=Cc1cc2c([nH]1)CCCC2
InChIInChI=1S/C16H16N4O/c1-9-17-8-13-12(16(21)20-15(13)18-9)7-11-6-10-4-2-3-5-14(10)19-11/h6-8,19H,2-5H2,1H3,(H,17,18,20,21)
InChIKeyYZSSNTCHOKCKMF-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 57294772) is 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ncc2c(n1)NC(=O)C2=Cc1cc2c([nH]1)CCCC2.
What is the InChIKey of 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YZSSNTCHOKCKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-9-17-8-13-12(16(21)20-15(13)18-9)7-11-6-10-4-2-3-5-14(10)19-11/h6-8,19H,2-5H2,1H3,(H,17,18,20,21).
What are the key properties of 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 280.33 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 57294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).