6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C28H29F2N3O — CID 25012989

IUPAC6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESCC1(C)CC(=O)N2CCc3cc(CCN4CC=C(c5c[nH]c6cc(F)cc(F)c56)CC4)cc1c32
InChIInChI=1S/C28H29F2N3O/c1-28(2)15-25(34)33-10-6-19-11-17(12-22(28)27(19)33)3-7-32-8-4-18(5-9-32)21-16-31-24-14-20(29)13-23(30)26(21)24/h4,11-14,16,31H,3,5-10,15H2,1-2H3
InChIKeyWNYAFVMJPWQTLD-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.35
Rot. Bonds4

About 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 25012989) has the molecular formula C28H29F2N3O and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID25012989
Molecular FormulaC28H29F2N3O
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESCC1(C)CC(=O)N2CCc3cc(CCN4CC=C(c5c[nH]c6cc(F)cc(F)c56)CC4)cc1c32
InChIInChI=1S/C28H29F2N3O/c1-28(2)15-25(34)33-10-6-19-11-17(12-22(28)27(19)33)3-7-32-8-4-18(5-9-32)21-16-31-24-14-20(29)13-23(30)26(21)24/h4,11-14,16,31H,3,5-10,15H2,1-2H3
InChIKeyWNYAFVMJPWQTLD-UHFFFAOYSA-N
XLogP5.35
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 25012989) is 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is CC1(C)CC(=O)N2CCc3cc(CCN4CC=C(c5c[nH]c6cc(F)cc(F)c56)CC4)cc1c32.
What is the InChIKey of 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is WNYAFVMJPWQTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O/c1-28(2)15-25(34)33-10-6-19-11-17(12-22(28)27(19)33)3-7-32-8-4-18(5-9-32)21-16-31-24-14-20(29)13-23(30)26(21)24/h4,11-14,16,31H,3,5-10,15H2,1-2H3.
What are the key properties of 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 461.56 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 25012989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).