6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C17H17ClN4O — CID 77090099

IUPAC6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(Cc1[nH]c3ccccc3c1Cl)C2
InChIInChI=1S/C17H17ClN4O/c1-10-19-14-8-22(7-12(14)17(23)21(10)2)9-15-16(18)11-5-3-4-6-13(11)20-15/h3-6,20H,7-9H2,1-2H3
InChIKeyNVPHLXXIQMTMID-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.74
Rot. Bonds2

About 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 77090099) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID77090099
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(Cc1[nH]c3ccccc3c1Cl)C2
InChIInChI=1S/C17H17ClN4O/c1-10-19-14-8-22(7-12(14)17(23)21(10)2)9-15-16(18)11-5-3-4-6-13(11)20-15/h3-6,20H,7-9H2,1-2H3
InChIKeyNVPHLXXIQMTMID-UHFFFAOYSA-N
XLogP2.74
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 77090099) is 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(Cc1[nH]c3ccccc3c1Cl)C2.
What is the InChIKey of 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is NVPHLXXIQMTMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-10-19-14-8-22(7-12(14)17(23)21(10)2)9-15-16(18)11-5-3-4-6-13(11)20-15/h3-6,20H,7-9H2,1-2H3.
What are the key properties of 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 328.80 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 77090099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).