(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one

C30H25NO5 — CID 86699464

IUPAC(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCCO2
InChIInChI=1S/C30H25NO5/c32-19-30(23-17-26-27(18-25(23)33)36-16-15-35-26)22-13-7-8-14-24(22)31(29(30)34)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,17-18,28,32-33H,15-16,19H2/t30-/m0/s1
InChIKeyMXHXHBMWEJLDPO-PMERELPUSA-N
MW479.53 g/mol
LogP4.58
Rot. Bonds5

About (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one

(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one (PubChem CID 86699464) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
PubChem CID86699464
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCCO2
InChIInChI=1S/C30H25NO5/c32-19-30(23-17-26-27(18-25(23)33)36-16-15-35-26)22-13-7-8-14-24(22)31(29(30)34)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,17-18,28,32-33H,15-16,19H2/t30-/m0/s1
InChIKeyMXHXHBMWEJLDPO-PMERELPUSA-N
XLogP4.58
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one?
The IUPAC name of (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one (CID 86699464) is (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]1(CO)c1cc2c(cc1O)OCCO2.
What is the InChIKey of (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one?
The InChIKey is MXHXHBMWEJLDPO-PMERELPUSA-N. The full InChI is InChI=1S/C30H25NO5/c32-19-30(23-17-26-27(18-25(23)33)36-16-15-35-26)22-13-7-8-14-24(22)31(29(30)34)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,17-18,28,32-33H,15-16,19H2/t30-/m0/s1.
What are the key properties of (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one?
(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one has a molecular weight of 479.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one is sourced from PubChem (CID 86699464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).