1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one

C28H27ClN2O2 — CID 139845177

About 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one

1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one (PubChem CID 139845177) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one
• PubChem CID: 139845177
• Molecular Formula: C28H27ClN2O2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.18
• IUPAC Name: 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one
• SMILES: O=C1C([C@@H]2CCN(CCc3ccc4c(c3)CCO4)C2)c2ccccc2N1c1cccc(Cl)c1
• InChI: InChI=1S/C28H27ClN2O2/c29-22-4-3-5-23(17-22)31-25-7-2-1-6-24(25)27(28(31)32)21-11-14-30(18-21)13-10-19-8-9-26-20(16-19)12-15-33-26/h1-9,16-17,21,27H,10-15,18H2/t21-,27?/m1/s1
• InChIKey: MEBBKKHNYMAKGO-XJQHNOHDSA-N
• XLogP: 5.60
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one?

The IUPAC name of 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one (CID 139845177) is 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one?

The canonical SMILES for 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one is O=C1C([C@@H]2CCN(CCc3ccc4c(c3)CCO4)C2)c2ccccc2N1c1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one?

The InChIKey is MEBBKKHNYMAKGO-XJQHNOHDSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c29-22-4-3-5-23(17-22)31-25-7-2-1-6-24(25)27(28(31)32)21-11-14-30(18-21)13-10-19-8-9-26-20(16-19)12-15-33-26/h1-9,16-17,21,27H,10-15,18H2/t21-,27?/m1/s1.

What are the key properties of 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one?

1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one has a molecular weight of 458.99 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-3H-indol-2-one is sourced from PubChem (CID 139845177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).