1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C30H24FN7O3 — CID 11699595

IUPAC1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5cc(F)ccc5n4-c4ccccc4)C3)c12
InChIInChI=1S/C30H24FN7O3/c1-17-34-16-37(35-17)29-27-26(25(41-2)14-33-29)21(13-32-27)28(39)30(40)36-11-10-24-22(15-36)20-12-18(31)8-9-23(20)38(24)19-6-4-3-5-7-19/h3-9,12-14,16,32H,10-11,15H2,1-2H3
InChIKeyFKTZLRNGEXLURJ-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.31
Rot. Bonds5

About 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 11699595) has the molecular formula C30H24FN7O3 and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID11699595
Molecular FormulaC30H24FN7O3
Molecular Weight549.57 g/mol
Exact Mass549.19
IUPAC Name1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5cc(F)ccc5n4-c4ccccc4)C3)c12
InChIInChI=1S/C30H24FN7O3/c1-17-34-16-37(35-17)29-27-26(25(41-2)14-33-29)21(13-32-27)28(39)30(40)36-11-10-24-22(15-36)20-12-18(31)8-9-23(20)38(24)19-6-4-3-5-7-19/h3-9,12-14,16,32H,10-11,15H2,1-2H3
InChIKeyFKTZLRNGEXLURJ-UHFFFAOYSA-N
XLogP4.31
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 11699595) is 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(c5cc(F)ccc5n4-c4ccccc4)C3)c12.
What is the InChIKey of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is FKTZLRNGEXLURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7O3/c1-17-34-16-37(35-17)29-27-26(25(41-2)14-33-29)21(13-32-27)28(39)30(40)36-11-10-24-22(15-36)20-12-18(31)8-9-23(20)38(24)19-6-4-3-5-7-19/h3-9,12-14,16,32H,10-11,15H2,1-2H3.
What are the key properties of 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 549.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 11699595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).