1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one

C28H27NO5 — CID 135215512

IUPAC1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one
SMILESCc1cc(C2(c3ccc(OCC4CO4)cc3)C(=O)c3ccccc3N2C)ccc1OCC1CO1
InChIInChI=1S/C28H27NO5/c1-18-13-20(9-12-26(18)34-17-23-16-33-23)28(27(30)24-5-3-4-6-25(24)29(28)2)19-7-10-21(11-8-19)31-14-22-15-32-22/h3-13,22-23H,14-17H2,1-2H3
InChIKeySXGWXQPXAWQZOL-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.13
Rot. Bonds8

About 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one

1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one (PubChem CID 135215512) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one
PubChem CID135215512
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one
SMILESCc1cc(C2(c3ccc(OCC4CO4)cc3)C(=O)c3ccccc3N2C)ccc1OCC1CO1
InChIInChI=1S/C28H27NO5/c1-18-13-20(9-12-26(18)34-17-23-16-33-23)28(27(30)24-5-3-4-6-25(24)29(28)2)19-7-10-21(11-8-19)31-14-22-15-32-22/h3-13,22-23H,14-17H2,1-2H3
InChIKeySXGWXQPXAWQZOL-UHFFFAOYSA-N
XLogP4.13
TPSA63.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
CID 146339293
5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 15745049
2-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-methyl-2-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]indol-3-one
CID 135215519
2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
CID 134374736
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
CID 157341670
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one?
The IUPAC name of 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one (CID 135215512) is 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one.
What is the SMILES notation for 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one?
The canonical SMILES for 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one is Cc1cc(C2(c3ccc(OCC4CO4)cc3)C(=O)c3ccccc3N2C)ccc1OCC1CO1.
What is the InChIKey of 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one?
The InChIKey is SXGWXQPXAWQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-18-13-20(9-12-26(18)34-17-23-16-33-23)28(27(30)24-5-3-4-6-25(24)29(28)2)19-7-10-21(11-8-19)31-14-22-15-32-22/h3-13,22-23H,14-17H2,1-2H3.
What are the key properties of 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one?
1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one has a molecular weight of 457.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one is sourced from PubChem (CID 135215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).