6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

C24H25N5O3 — CID 121342392

IUPAC6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O
InChIInChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-21(17)24(29)31)16-12-18(22-20(13-16)26-15-27(22)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3
InChIKeyWZSQCCTZFYLIKW-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.93
Rot. Bonds5

About 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 121342392) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID121342392
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O
InChIInChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-21(17)24(29)31)16-12-18(22-20(13-16)26-15-27(22)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3
InChIKeyWZSQCCTZFYLIKW-UHFFFAOYSA-N
XLogP2.93
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 121342392) is 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O.
What is the InChIKey of 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WZSQCCTZFYLIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-21(17)24(29)31)16-12-18(22-20(13-16)26-15-27(22)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3.
What are the key properties of 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 431.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 121342392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).