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

C20H23N3O — CID 135484428

IUPAC1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C(/C)c1[nH]c(C)c2c1CCCC2
InChIInChI=1S/C20H23N3O/c1-12(19-15-8-5-4-7-14(15)13(2)22-19)20-18(24-3)11-17(23-20)16-9-6-10-21-16/h6,9-11,21-22H,4-5,7-8H2,1-3H3/b20-12-
InChIKeyLJQQTCNVTVHCAW-NDENLUEZSA-N
MW321.42 g/mol
LogP4.29
Rot. Bonds3

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

1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 135484428) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID135484428
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C(/C)c1[nH]c(C)c2c1CCCC2
InChIInChI=1S/C20H23N3O/c1-12(19-15-8-5-4-7-14(15)13(2)22-19)20-18(24-3)11-17(23-20)16-9-6-10-21-16/h6,9-11,21-22H,4-5,7-8H2,1-3H3/b20-12-
InChIKeyLJQQTCNVTVHCAW-NDENLUEZSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole (CID 135484428) is 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole is COC1=CC(c2ccc[nH]2)=N/C1=C(/C)c1[nH]c(C)c2c1CCCC2.
What is the InChIKey of 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is LJQQTCNVTVHCAW-NDENLUEZSA-N. The full InChI is InChI=1S/C20H23N3O/c1-12(19-15-8-5-4-7-14(15)13(2)22-19)20-18(24-3)11-17(23-20)16-9-6-10-21-16/h6,9-11,21-22H,4-5,7-8H2,1-3H3/b20-12-.
What are the key properties of 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole?
1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 321.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]ethyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 135484428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).