6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C24H27N3O3 — CID 121335268

IUPAC6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
InChIInChI=1S/C24H27N3O3/c1-4-5-8-27-15-21(20-14-17(3)25-22(20)24(27)29)18-6-7-19(16(2)13-18)23(28)26-9-11-30-12-10-26/h4-7,13-15,25H,8-12H2,1-3H3/b5-4+
InChIKeyWHKOQEHRVJBOCH-SNAWJCMRSA-N
MW405.50 g/mol
LogP3.66
Rot. Bonds4

About 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 121335268) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID121335268
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
InChIInChI=1S/C24H27N3O3/c1-4-5-8-27-15-21(20-14-17(3)25-22(20)24(27)29)18-6-7-19(16(2)13-18)23(28)26-9-11-30-12-10-26/h4-7,13-15,25H,8-12H2,1-3H3/b5-4+
InChIKeyWHKOQEHRVJBOCH-SNAWJCMRSA-N
XLogP3.66
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 121335268) is 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WHKOQEHRVJBOCH-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-5-8-27-15-21(20-14-17(3)25-22(20)24(27)29)18-6-7-19(16(2)13-18)23(28)26-9-11-30-12-10-26/h4-7,13-15,25H,8-12H2,1-3H3/b5-4+.
What are the key properties of 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 405.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-2-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 121335268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).