3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole

C20H23N3O — CID 135423007

IUPAC3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c2c1C(C)CCC2
InChIInChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,21-22H,4,6-7H2,1-3H3/b17-10-
InChIKeyDSHIIBUGOWQFSO-YVLHZVERSA-N
MW321.42 g/mol
LogP4.47
Rot. Bonds3

About 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole

3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 135423007) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID135423007
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c2c1C(C)CCC2
InChIInChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,21-22H,4,6-7H2,1-3H3/b17-10-
InChIKeyDSHIIBUGOWQFSO-YVLHZVERSA-N
XLogP4.47
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole (CID 135423007) is 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole is COC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c2c1C(C)CCC2.
What is the InChIKey of 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is DSHIIBUGOWQFSO-YVLHZVERSA-N. The full InChI is InChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,21-22H,4,6-7H2,1-3H3/b17-10-.
What are the key properties of 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole?
3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 321.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 135423007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).