[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

C45H58FN5O6 — CID 166115750

IUPAC[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCn1c(-c2ccccc2CCOC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)c(F)c(CC(NC(=O)C(C(C)C)N(C)C)C(=O)NN=C4CCC4)c3)ccc21
InChIInChI=1S/C45H58FN5O6/c1-9-51-38-18-17-30(22-35(38)36(25-45(4,5)26-57-27-52)42(51)34-16-11-10-13-29(34)19-20-56-8)31-21-32(40(46)39(53)24-31)23-37(43(54)49-48-33-14-12-15-33)47-44(55)41(28(2)3)50(6)7/h10-11,13,16-18,21-22,24,27-28,37,41,53H,9,12,14-15,19-20,23,25-26H2,1-8H3,(H,47,55)(H,49,54)
InChIKeyQVIMRUHSKQUWFA-UHFFFAOYSA-N
MW783.99 g/mol
LogP7.04
Rot. Bonds19

About [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166115750) has the molecular formula C45H58FN5O6 and a molecular weight of 783.99 g/mol. Its IUPAC name is [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

Compound Name[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
PubChem CID166115750
Molecular FormulaC45H58FN5O6
Molecular Weight783.99 g/mol
Exact Mass783.44
IUPAC Name[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCn1c(-c2ccccc2CCOC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)c(F)c(CC(NC(=O)C(C(C)C)N(C)C)C(=O)NN=C4CCC4)c3)ccc21
InChIInChI=1S/C45H58FN5O6/c1-9-51-38-18-17-30(22-35(38)36(25-45(4,5)26-57-27-52)42(51)34-16-11-10-13-29(34)19-20-56-8)31-21-32(40(46)39(53)24-31)23-37(43(54)49-48-33-14-12-15-33)47-44(55)41(28(2)3)50(6)7/h10-11,13,16-18,21-22,24,27-28,37,41,53H,9,12,14-15,19-20,23,25-26H2,1-8H3,(H,47,55)(H,49,54)
InChIKeyQVIMRUHSKQUWFA-UHFFFAOYSA-N
XLogP7.04
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate with MolForge

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Related Compounds

US11566007, Example A11
CID 156335188
US11566007, Example A20
CID 156335189
US11566007, Example A25
CID 156736698
US11566007, Example A53
CID 161263783
US11566007, Example A9
CID 157913051
US11566007, Example A18
CID 156334703
US11566007, Example A31
CID 156334725
US11566007, Example A14
CID 156334726
US11566007, Example A146
CID 156334784
US11566007, Example A221
CID 156334874
US11566007, Example A217
CID 156334989
US11566007, Example A37
CID 156335176

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?
The IUPAC name of [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166115750) is [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.
What is the SMILES notation for [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?
The canonical SMILES for [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2ccccc2CCOC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)c(F)c(CC(NC(=O)C(C(C)C)N(C)C)C(=O)NN=C4CCC4)c3)ccc21.
What is the InChIKey of [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?
The InChIKey is QVIMRUHSKQUWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58FN5O6/c1-9-51-38-18-17-30(22-35(38)36(25-45(4,5)26-57-27-52)42(51)34-16-11-10-13-29(34)19-20-56-8)31-21-32(40(46)39(53)24-31)23-37(43(54)49-48-33-14-12-15-33)47-44(55)41(28(2)3)50(6)7/h10-11,13,16-18,21-22,24,27-28,37,41,53H,9,12,14-15,19-20,23,25-26H2,1-8H3,(H,47,55)(H,49,54).
What are the key properties of [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?
[3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 783.99 g/mol, XLogP of 7.04, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-[3-(2-cyclobutylidenehydrazinyl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-4-fluoro-5-hydroxyphenyl]-1-ethyl-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166115750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).