4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one

C29H22ClNO3 — CID 141474154

IUPAC4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one
SMILESO=C1C(c2cc3c(cc2O)OCC3)c2c(Cl)cccc2N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H22ClNO3/c30-23-11-6-12-24-28(23)27(22-15-19-13-14-34-26(19)16-25(22)32)29(33)31(24)17-20-9-4-5-10-21(20)18-7-2-1-3-8-18/h1-12,15-16,27,32H,13-14,17H2
InChIKeyDGXLODHWAGVJMF-UHFFFAOYSA-N
MW467.95 g/mol
LogP6.33
Rot. Bonds4

About 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one

4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one (PubChem CID 141474154) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one
PubChem CID141474154
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one
SMILESO=C1C(c2cc3c(cc2O)OCC3)c2c(Cl)cccc2N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H22ClNO3/c30-23-11-6-12-24-28(23)27(22-15-19-13-14-34-26(19)16-25(22)32)29(33)31(24)17-20-9-4-5-10-21(20)18-7-2-1-3-8-18/h1-12,15-16,27,32H,13-14,17H2
InChIKeyDGXLODHWAGVJMF-UHFFFAOYSA-N
XLogP6.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one?
The IUPAC name of 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one (CID 141474154) is 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one is O=C1C(c2cc3c(cc2O)OCC3)c2c(Cl)cccc2N1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one?
The InChIKey is DGXLODHWAGVJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO3/c30-23-11-6-12-24-28(23)27(22-15-19-13-14-34-26(19)16-25(22)32)29(33)31(24)17-20-9-4-5-10-21(20)18-7-2-1-3-8-18/h1-12,15-16,27,32H,13-14,17H2.
What are the key properties of 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one?
4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one has a molecular weight of 467.95 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-phenylphenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 141474154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).