1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione

C31H27N3O4 — CID 5279926

IUPAC1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#Cc4ccccc4)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C31H27N3O4/c1-37-26-20-33-30(38-2)28-27(26)25(19-32-28)29(35)31(36)34-17-15-23(16-18-34)24(22-11-7-4-8-12-22)14-13-21-9-5-3-6-10-21/h3-12,19-20,32H,15-18H2,1-2H3
InChIKeyLBXBVHAILDVZGA-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.89
Rot. Bonds5

About 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279926) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
PubChem CID5279926
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#Cc4ccccc4)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C31H27N3O4/c1-37-26-20-33-30(38-2)28-27(26)25(19-32-28)29(35)31(36)34-17-15-23(16-18-34)24(22-11-7-4-8-12-22)14-13-21-9-5-3-6-10-21/h3-12,19-20,32H,15-18H2,1-2H3
InChIKeyLBXBVHAILDVZGA-UHFFFAOYSA-N
XLogP4.89
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione (CID 5279926) is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione is COc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#Cc4ccccc4)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione?
The InChIKey is LBXBVHAILDVZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-37-26-20-33-30(38-2)28-27(26)25(19-32-28)29(35)31(36)34-17-15-23(16-18-34)24(22-11-7-4-8-12-22)14-13-21-9-5-3-6-10-21/h3-12,19-20,32H,15-18H2,1-2H3.
What are the key properties of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione?
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 505.57 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).