6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

C24H25IN6O2 — CID 170576468

IUPAC6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cc(C(=O)N3CCN(I)CC3)cc3c2ncn3C)c2cc[nH]c2c1=O
InChIInChI=1S/C24H25IN6O2/c1-3-4-7-30-14-19(17-5-6-26-22(17)24(30)33)18-12-16(13-20-21(18)27-15-28(20)2)23(32)29-8-10-31(25)11-9-29/h3,5-6,12-15,26H,1,4,7-11H2,2H3
InChIKeyHCCREGTYEQZTTO-UHFFFAOYSA-N
MW556.41 g/mol
LogP3.57
Rot. Bonds5

About 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170576468) has the molecular formula C24H25IN6O2 and a molecular weight of 556.41 g/mol. Its IUPAC name is 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID170576468
Molecular FormulaC24H25IN6O2
Molecular Weight556.41 g/mol
Exact Mass556.11
IUPAC Name6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=CCCn1cc(-c2cc(C(=O)N3CCN(I)CC3)cc3c2ncn3C)c2cc[nH]c2c1=O
InChIInChI=1S/C24H25IN6O2/c1-3-4-7-30-14-19(17-5-6-26-22(17)24(30)33)18-12-16(13-20-21(18)27-15-28(20)2)23(32)29-8-10-31(25)11-9-29/h3,5-6,12-15,26H,1,4,7-11H2,2H3
InChIKeyHCCREGTYEQZTTO-UHFFFAOYSA-N
XLogP3.57
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170576468) is 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is C=CCCn1cc(-c2cc(C(=O)N3CCN(I)CC3)cc3c2ncn3C)c2cc[nH]c2c1=O.
What is the InChIKey of 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HCCREGTYEQZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN6O2/c1-3-4-7-30-14-19(17-5-6-26-22(17)24(30)33)18-12-16(13-20-21(18)27-15-28(20)2)23(32)29-8-10-31(25)11-9-29/h3,5-6,12-15,26H,1,4,7-11H2,2H3.
What are the key properties of 6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 556.41 g/mol, XLogP of 3.57, 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-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170576468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).