2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C29H25FN4O2 — CID 56924955

IUPAC2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C29H25FN4O2/c30-22-6-8-23(9-7-22)33-12-11-19-13-20(5-10-27(19)33)28(35)32-15-24(16-32)31-17-25(18-31)34-14-21-3-1-2-4-26(21)29(34)36/h1-13,24-25H,14-18H2
InChIKeyLSNCISDNMBSTNL-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.93
Rot. Bonds4

About 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 56924955) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID56924955
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C29H25FN4O2/c30-22-6-8-23(9-7-22)33-12-11-19-13-20(5-10-27(19)33)28(35)32-15-24(16-32)31-17-25(18-31)34-14-21-3-1-2-4-26(21)29(34)36/h1-13,24-25H,14-18H2
InChIKeyLSNCISDNMBSTNL-UHFFFAOYSA-N
XLogP3.93
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 56924955) is 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.
What is the InChIKey of 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is LSNCISDNMBSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c30-22-6-8-23(9-7-22)33-12-11-19-13-20(5-10-27(19)33)28(35)32-15-24(16-32)31-17-25(18-31)34-14-21-3-1-2-4-26(21)29(34)36/h1-13,24-25H,14-18H2.
What are the key properties of 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 480.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 56924955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).