5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

C29H23ClN4O5S — CID 122194547

IUPAC5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1
InChIInChI=1S/C29H23ClN4O5S/c1-38-27-15-19(4-7-22(35)8-9-23-3-2-14-40-23)5-11-26(27)39-18-21-17-33(32-31-21)12-13-34-25-10-6-20(30)16-24(25)28(36)29(34)37/h2-11,14-17H,12-13,18H2,1H3/b7-4+,9-8+
InChIKeyIQHOWMRYGKYROW-NUXDXBQRSA-N
MW575.05 g/mol
LogP5.11
Rot. Bonds11

About 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194547) has the molecular formula C29H23ClN4O5S and a molecular weight of 575.05 g/mol. Its IUPAC name is 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194547
Molecular FormulaC29H23ClN4O5S
Molecular Weight575.05 g/mol
Exact Mass574.11
IUPAC Name5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1
InChIInChI=1S/C29H23ClN4O5S/c1-38-27-15-19(4-7-22(35)8-9-23-3-2-14-40-23)5-11-26(27)39-18-21-17-33(32-31-21)12-13-34-25-10-6-20(30)16-24(25)28(36)29(34)37/h2-11,14-17H,12-13,18H2,1H3/b7-4+,9-8+
InChIKeyIQHOWMRYGKYROW-NUXDXBQRSA-N
XLogP5.11
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione with MolForge

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Related Compounds

1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
CID 122194394
4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
CID 127046543
(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 52945683
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2494858
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione
CID 162013576
(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044178

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194547) is 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1.
What is the InChIKey of 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is IQHOWMRYGKYROW-NUXDXBQRSA-N. The full InChI is InChI=1S/C29H23ClN4O5S/c1-38-27-15-19(4-7-22(35)8-9-23-3-2-14-40-23)5-11-26(27)39-18-21-17-33(32-31-21)12-13-34-25-10-6-20(30)16-24(25)28(36)29(34)37/h2-11,14-17H,12-13,18H2,1H3/b7-4+,9-8+.
What are the key properties of 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 575.05 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).