1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione

C30H25N7O3 — CID 11599012

IUPAC1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5ccccc5n4-c4ccccc4)C3)c12
InChIInChI=1S/C30H25N7O3/c1-18-33-17-34-37(18)29-27-26(25(40-2)15-32-29)21(14-31-27)28(38)30(39)35-13-12-24-22(16-35)20-10-6-7-11-23(20)36(24)19-8-4-3-5-9-19/h3-11,14-15,17,31H,12-13,16H2,1-2H3
InChIKeyZAGDJRUFBOCVSV-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione

1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione (PubChem CID 11599012) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione
PubChem CID11599012
Molecular FormulaC30H25N7O3
Molecular Weight531.58 g/mol
Exact Mass531.20
IUPAC Name1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5ccccc5n4-c4ccccc4)C3)c12
InChIInChI=1S/C30H25N7O3/c1-18-33-17-34-37(18)29-27-26(25(40-2)15-32-29)21(14-31-27)28(38)30(39)35-13-12-24-22(16-35)20-10-6-7-11-23(20)36(24)19-8-4-3-5-9-19/h3-11,14-15,17,31H,12-13,16H2,1-2H3
InChIKeyZAGDJRUFBOCVSV-UHFFFAOYSA-N
XLogP4.17
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione (CID 11599012) is 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione is COc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5ccccc5n4-c4ccccc4)C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione?
The InChIKey is ZAGDJRUFBOCVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O3/c1-18-33-17-34-37(18)29-27-26(25(40-2)15-32-29)21(14-31-27)28(38)30(39)35-13-12-24-22(16-35)20-10-6-7-11-23(20)36(24)19-8-4-3-5-9-19/h3-11,14-15,17,31H,12-13,16H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione?
1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione has a molecular weight of 531.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 11599012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).