1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole

C53H52ClN9O8 — CID 162119549

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole
SMILESCOc1cnc(C2C=CC(C)=C2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1cc[nH]c1
InChIInChI=1S/C27H26N4O4.C21H19ClN4O4.C5H7N/c1-17-8-9-19(14-17)23-24-22(21(35-2)16-29-23)20(15-28-24)25(32)27(34)31-12-10-30(11-13-31)26(33)18-6-4-3-5-7-18;1-30-15-12-24-19(22)17-16(15)14(11-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)13-5-3-2-4-6-13;1-5-2-3-6-4-5/h3-9,14-16,19,28H,10-13H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;2-4,6H,1H3
InChIKeyZHFNRNSHQRFOTA-UHFFFAOYSA-N
MW978.51 g/mol
LogP7.05
Rot. Bonds9

About 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole

1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole (PubChem CID 162119549) has the molecular formula C53H52ClN9O8 and a molecular weight of 978.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole
PubChem CID162119549
Molecular FormulaC53H52ClN9O8
Molecular Weight978.51 g/mol
Exact Mass977.36
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole
SMILESCOc1cnc(C2C=CC(C)=C2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1cc[nH]c1
InChIInChI=1S/C27H26N4O4.C21H19ClN4O4.C5H7N/c1-17-8-9-19(14-17)23-24-22(21(35-2)16-29-23)20(15-28-24)25(32)27(34)31-12-10-30(11-13-31)26(33)18-6-4-3-5-7-18;1-30-15-12-24-19(22)17-16(15)14(11-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)13-5-3-2-4-6-13;1-5-2-3-6-4-5/h3-9,14-16,19,28H,10-13H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;2-4,6H,1H3
InChIKeyZHFNRNSHQRFOTA-UHFFFAOYSA-N
XLogP7.05
TPSA206.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.51
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole (CID 162119549) is 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole is COc1cnc(C2C=CC(C)=C2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1cc[nH]c1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole?
The InChIKey is ZHFNRNSHQRFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4.C21H19ClN4O4.C5H7N/c1-17-8-9-19(14-17)23-24-22(21(35-2)16-29-23)20(15-28-24)25(32)27(34)31-12-10-30(11-13-31)26(33)18-6-4-3-5-7-18;1-30-15-12-24-19(22)17-16(15)14(11-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)13-5-3-2-4-6-13;1-5-2-3-6-4-5/h3-9,14-16,19,28H,10-13H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;2-4,6H,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole?
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole has a molecular weight of 978.51 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylcyclopenta-2,4-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;3-methyl-1H-pyrrole is sourced from PubChem (CID 162119549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).