3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione

C30H30FN3O3 — CID 69267636

IUPAC3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione
SMILESCC(C)CNC1(n2cc(C3=C(c4cccc5ccoc45)C(=O)NC3=O)c3c(F)cccc32)CCCCC1
InChIInChI=1S/C30H30FN3O3/c1-18(2)16-32-30(13-4-3-5-14-30)34-17-21(24-22(31)10-7-11-23(24)34)26-25(28(35)33-29(26)36)20-9-6-8-19-12-15-37-27(19)20/h6-12,15,17-18,32H,3-5,13-14,16H2,1-2H3,(H,33,35,36)
InChIKeyJWJZMIGQQMYPIK-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.96
Rot. Bonds6

About 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione

3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 69267636) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID69267636
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione
SMILESCC(C)CNC1(n2cc(C3=C(c4cccc5ccoc45)C(=O)NC3=O)c3c(F)cccc32)CCCCC1
InChIInChI=1S/C30H30FN3O3/c1-18(2)16-32-30(13-4-3-5-14-30)34-17-21(24-22(31)10-7-11-23(24)34)26-25(28(35)33-29(26)36)20-9-6-8-19-12-15-37-27(19)20/h6-12,15,17-18,32H,3-5,13-14,16H2,1-2H3,(H,33,35,36)
InChIKeyJWJZMIGQQMYPIK-UHFFFAOYSA-N
XLogP5.96
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 16741475
3-(1-benzofuran-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327664
3-(1-Benzofuran-3-yl)-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741551
3-(5-methoxybenzofuran-7-yl)-4-(1-(2-(4-methylpiperazin-1-yl)ethyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 44219658
3-(5-Fluoro-1-methyl-1H-indol-3-yl)-4-(6-hydroxymethylbenzofuran-3-yl)pyrrole-2,5-dione
CID 44582642
3-Benzofuran-3-yl-4-(7-methoxymethyl-1-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 44582838
3-(5-Fluoro-1-methyl-1H-indol-3-yl)-4-(furo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dione (5d)
CID 118704633
3-(6-Fluoro-1-methyl-1H-indol-3-yl)-4-(furo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dione (5e)
CID 118704634
3-[5-(benzyloxy)-1-methyl-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327675
3-(6-Hydroxymethylbenzofuran-3-yl)-4-(7-methoxymethyl-1-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 44582855
N-(1-adamantyl)-2-[5-(furan-2-yl)-1-pentylindol-3-yl]-2-oxoacetamide
CID 60155101
3-(1-Benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 71733739

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione (CID 69267636) is 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione is CC(C)CNC1(n2cc(C3=C(c4cccc5ccoc45)C(=O)NC3=O)c3c(F)cccc32)CCCCC1.
What is the InChIKey of 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is JWJZMIGQQMYPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-18(2)16-32-30(13-4-3-5-14-30)34-17-21(24-22(31)10-7-11-23(24)34)26-25(28(35)33-29(26)36)20-9-6-8-19-12-15-37-27(19)20/h6-12,15,17-18,32H,3-5,13-14,16H2,1-2H3,(H,33,35,36).
What are the key properties of 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione?
3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 499.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-7-yl)-4-[4-fluoro-1-[1-(2-methylpropylamino)cyclohexyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 69267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).