[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C17H14Cl2N4O2 — CID 169197379

IUPAC[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2Cc3[nH]c4c(Cl)c(Cl)ccc4c3[C@H]2C)nc1
InChIInChI=1S/C17H14Cl2N4O2/c1-8-13-10-3-4-11(18)14(19)15(10)22-12(13)7-23(8)17(24)16-20-5-9(25-2)6-21-16/h3-6,8,22H,7H2,1-2H3/t8-/m1/s1
InChIKeyKDPUTMGYOKUREG-MRVPVSSYSA-N
MW377.23 g/mol
LogP3.99
Rot. Bonds2

About [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197379) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197379
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2Cc3[nH]c4c(Cl)c(Cl)ccc4c3[C@H]2C)nc1
InChIInChI=1S/C17H14Cl2N4O2/c1-8-13-10-3-4-11(18)14(19)15(10)22-12(13)7-23(8)17(24)16-20-5-9(25-2)6-21-16/h3-6,8,22H,7H2,1-2H3/t8-/m1/s1
InChIKeyKDPUTMGYOKUREG-MRVPVSSYSA-N
XLogP3.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197379) is [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2Cc3[nH]c4c(Cl)c(Cl)ccc4c3[C@H]2C)nc1.
What is the InChIKey of [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is KDPUTMGYOKUREG-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-8-13-10-3-4-11(18)14(19)15(10)22-12(13)7-23(8)17(24)16-20-5-9(25-2)6-21-16/h3-6,8,22H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 377.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).