5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one

C29H22N2O4 — CID 68600082

IUPAC5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(O)c(C3C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21
InChIInChI=1S/C29H22N2O4/c1-30-23-16-21(24(32)17-25(23)35-29(30)34)26-20-14-8-9-15-22(20)31(28(26)33)27(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26-27,32H,1H3
InChIKeyHQDNLLXKQYQDJV-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.11
Rot. Bonds4

About 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one

5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one (PubChem CID 68600082) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one
PubChem CID68600082
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(O)c(C3C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21
InChIInChI=1S/C29H22N2O4/c1-30-23-16-21(24(32)17-25(23)35-29(30)34)26-20-14-8-9-15-22(20)31(28(26)33)27(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26-27,32H,1H3
InChIKeyHQDNLLXKQYQDJV-UHFFFAOYSA-N
XLogP5.11
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one (CID 68600082) is 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(O)c(C3C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)cc21.
What is the InChIKey of 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HQDNLLXKQYQDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-30-23-16-21(24(32)17-25(23)35-29(30)34)26-20-14-8-9-15-22(20)31(28(26)33)27(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26-27,32H,1H3.
What are the key properties of 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one?
5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 462.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzhydryl-2-oxo-3H-indol-3-yl)-6-hydroxy-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 68600082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).