1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione

C30H25BrFN3O2 — CID 118218168

IUPAC1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione
SMILESCc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C30H25BrFN3O2/c1-17-4-7-21-20(15-17)6-5-19-3-2-12-33-27(19)25(21)18-10-13-35(14-11-18)30(37)29(36)22-16-34-28-23(31)8-9-24(32)26(22)28/h2-4,7-9,12,15-16,34H,5-6,10-11,13-14H2,1H3
InChIKeyAUOGJOHLQWKOPT-UHFFFAOYSA-N
MW558.45 g/mol
LogP6.18
Rot. Bonds2

About 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione

1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione (PubChem CID 118218168) has the molecular formula C30H25BrFN3O2 and a molecular weight of 558.45 g/mol. Its IUPAC name is 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione
PubChem CID118218168
Molecular FormulaC30H25BrFN3O2
Molecular Weight558.45 g/mol
Exact Mass557.11
IUPAC Name1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione
SMILESCc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1
InChIInChI=1S/C30H25BrFN3O2/c1-17-4-7-21-20(15-17)6-5-19-3-2-12-33-27(19)25(21)18-10-13-35(14-11-18)30(37)29(36)22-16-34-28-23(31)8-9-24(32)26(22)28/h2-4,7-9,12,15-16,34H,5-6,10-11,13-14H2,1H3
InChIKeyAUOGJOHLQWKOPT-UHFFFAOYSA-N
XLogP6.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione (CID 118218168) is 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione is Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)CC1.
What is the InChIKey of 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione?
The InChIKey is AUOGJOHLQWKOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrFN3O2/c1-17-4-7-21-20(15-17)6-5-19-3-2-12-33-27(19)25(21)18-10-13-35(14-11-18)30(37)29(36)22-16-34-28-23(31)8-9-24(32)26(22)28/h2-4,7-9,12,15-16,34H,5-6,10-11,13-14H2,1H3.
What are the key properties of 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione?
1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 558.45 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 118218168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).