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

C28H30ClNO5 — CID 135215519

IUPAC2-[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
SMILESC=C(/C=C\C(=C/C)C1(c2ccc(OCC(O)CCl)cc2)C(=O)c2ccccc2N1C)OCC1CO1
InChIInChI=1S/C28H30ClNO5/c1-4-20(10-9-19(2)33-17-24-18-35-24)28(27(32)25-7-5-6-8-26(25)30(28)3)21-11-13-23(14-12-21)34-16-22(31)15-29/h4-14,22,24,31H,2,15-18H2,1,3H3/b10-9-,20-4+
InChIKeyCBRWRTWJZLCPBZ-GRFYROJPSA-N
MW496.00 g/mol
LogP4.62
Rot. Bonds11

About 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

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 (PubChem CID 135215519) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135215519
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name2-[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
SMILESC=C(/C=C\C(=C/C)C1(c2ccc(OCC(O)CCl)cc2)C(=O)c2ccccc2N1C)OCC1CO1
InChIInChI=1S/C28H30ClNO5/c1-4-20(10-9-19(2)33-17-24-18-35-24)28(27(32)25-7-5-6-8-26(25)30(28)3)21-11-13-23(14-12-21)34-16-22(31)15-29/h4-14,22,24,31H,2,15-18H2,1,3H3/b10-9-,20-4+
InChIKeyCBRWRTWJZLCPBZ-GRFYROJPSA-N
XLogP4.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 89157873
2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane
CID 146657004
1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one
CID 135215512
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 162170576
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
CID 146339293
2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
CID 155228879
1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol
CID 59148718
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
CID 59148719
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C(=C/C)C1(c2ccc(OCC(O)CCl)cc2)C(=O)c2ccccc2N1C)OCC1CO1.
What is the InChIKey of 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?
The InChIKey is CBRWRTWJZLCPBZ-GRFYROJPSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-4-20(10-9-19(2)33-17-24-18-35-24)28(27(32)25-7-5-6-8-26(25)30(28)3)21-11-13-23(14-12-21)34-16-22(31)15-29/h4-14,22,24,31H,2,15-18H2,1,3H3/b10-9-,20-4+.
What are the key properties of 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?
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 has a molecular weight of 496.00 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135215519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).