3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one

C26H27NO5 — CID 90080203

IUPAC3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
SMILESCC(C)Oc1ccc(O)c(C2(c3cc(OC(C)C)ccc3O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C26H27NO5/c1-15(2)31-17-9-11-23(28)20(13-17)26(19-7-5-6-8-22(19)27-25(26)30)21-14-18(32-16(3)4)10-12-24(21)29/h5-16,28-29H,1-4H3,(H,27,30)
InChIKeyBRFIOEZESIDHTB-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.96
Rot. Bonds6

About 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one

3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one (PubChem CID 90080203) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
PubChem CID90080203
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
SMILESCC(C)Oc1ccc(O)c(C2(c3cc(OC(C)C)ccc3O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C26H27NO5/c1-15(2)31-17-9-11-23(28)20(13-17)26(19-7-5-6-8-22(19)27-25(26)30)21-14-18(32-16(3)4)10-12-24(21)29/h5-16,28-29H,1-4H3,(H,27,30)
InChIKeyBRFIOEZESIDHTB-UHFFFAOYSA-N
XLogP4.96
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one?
The IUPAC name of 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one (CID 90080203) is 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one is CC(C)Oc1ccc(O)c(C2(c3cc(OC(C)C)ccc3O)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one?
The InChIKey is BRFIOEZESIDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-15(2)31-17-9-11-23(28)20(13-17)26(19-7-5-6-8-22(19)27-25(26)30)21-14-18(32-16(3)4)10-12-24(21)29/h5-16,28-29H,1-4H3,(H,27,30).
What are the key properties of 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one?
3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one has a molecular weight of 433.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 90080203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).