5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

C28H31FN2O — CID 130181747

IUPAC5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCCCC6)cc5)c(F)cc4[nH]3)COC12
InChIInChI=1S/C28H31FN2O/c1-17-7-12-23-21(16-32-28(17)23)13-22-14-25-26(30-22)15-24(29)27(31-25)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h5,8-11,14-15,17,21,23,28,30H,2-4,6-7,12-13,16H2,1H3
InChIKeyBLDYYAGMAZHMKJ-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.93
Rot. Bonds4

About 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181747) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181747
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCCCC6)cc5)c(F)cc4[nH]3)COC12
InChIInChI=1S/C28H31FN2O/c1-17-7-12-23-21(16-32-28(17)23)13-22-14-25-26(30-22)15-24(29)27(31-25)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h5,8-11,14-15,17,21,23,28,30H,2-4,6-7,12-13,16H2,1H3
InChIKeyBLDYYAGMAZHMKJ-UHFFFAOYSA-N
XLogP6.93
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181747) is 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is CC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCCCC6)cc5)c(F)cc4[nH]3)COC12.
What is the InChIKey of 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is BLDYYAGMAZHMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-17-7-12-23-21(16-32-28(17)23)13-22-14-25-26(30-22)15-24(29)27(31-25)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h5,8-11,14-15,17,21,23,28,30H,2-4,6-7,12-13,16H2,1H3.
What are the key properties of 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 430.57 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).