(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate

C128H148ClN17O23S — CID 172980837

IUPAC(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate
SMILESCC(C)(C(=O)c1ccc(-n2cc(/C(CCCCC(=O)O)=N/OC(=O)C#N)c3cc(C4CCCCC4)ccc32)cc1)N1CCOCC1.CCn1cc(/C(CC2CCCCC2O)=N/OC(=O)Cl)c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3ccncc3)c21.CCn1cc(/C(CCCCC#N)=N/OC(=O)[N+](=O)[O-])c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3cccs3)c21.[C-]#[N+]c1ccc2c(c1)c(/C(CCCCC(=O)O)=N/OC(C)=O)cn2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C36H42N4O6.C32H39ClN4O5.C31H34N4O6.C29H33N5O6S/c1-36(2,39-18-20-45-21-19-39)35(44)26-12-15-28(16-13-26)40-24-30(31(38-46-34(43)23-37)10-6-7-11-33(41)42)29-22-27(14-17-32(29)40)25-8-4-3-5-9-25;1-4-36-20-26(27(35-42-31(33)40)19-22-7-5-6-8-28(22)38)25-18-23(17-24(29(25)36)21-9-11-34-12-10-21)30(39)32(2,3)37-13-15-41-16-14-37;1-21(36)41-33-27(7-5-6-8-29(37)38)26-20-35(28-14-11-23(32-4)19-25(26)28)24-12-9-22(10-13-24)30(39)31(2,3)34-15-17-40-18-16-34;1-4-32-19-23(24(9-6-5-7-11-30)31-40-28(36)34(37)38)21-17-20(18-22(26(21)32)25-10-8-16-41-25)27(35)29(2,3)33-12-14-39-15-13-33/h12-17,22,24-25H,3-11,18-21H2,1-2H3,(H,41,42);9-12,17-18,20,22,28,38H,4-8,13-16,19H2,1-3H3;9-14,19-20H,5-8,15-18H2,1-3H3,(H,37,38);8,10,16-19H,4-7,9,12-15H2,1-3H3/b38-31+;35-27+;33-27+;31-24+
InChIKeyUMJODCNOXXFDKL-SKJLQHJZSA-N
MW2360.21 g/mol
LogP23.70
Rot. Bonds43

About (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate

(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate (PubChem CID 172980837) has the molecular formula C128H148ClN17O23S and a molecular weight of 2360.21 g/mol. Its IUPAC name is (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate.

Molecular Properties

Compound Name(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate
PubChem CID172980837
Molecular FormulaC128H148ClN17O23S
Molecular Weight2360.21 g/mol
Exact Mass2358.03
IUPAC Name(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate
SMILESCC(C)(C(=O)c1ccc(-n2cc(/C(CCCCC(=O)O)=N/OC(=O)C#N)c3cc(C4CCCCC4)ccc32)cc1)N1CCOCC1.CCn1cc(/C(CC2CCCCC2O)=N/OC(=O)Cl)c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3ccncc3)c21.CCn1cc(/C(CCCCC#N)=N/OC(=O)[N+](=O)[O-])c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3cccs3)c21.[C-]#[N+]c1ccc2c(c1)c(/C(CCCCC(=O)O)=N/OC(C)=O)cn2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C36H42N4O6.C32H39ClN4O5.C31H34N4O6.C29H33N5O6S/c1-36(2,39-18-20-45-21-19-39)35(44)26-12-15-28(16-13-26)40-24-30(31(38-46-34(43)23-37)10-6-7-11-33(41)42)29-22-27(14-17-32(29)40)25-8-4-3-5-9-25;1-4-36-20-26(27(35-42-31(33)40)19-22-7-5-6-8-28(22)38)25-18-23(17-24(29(25)36)21-9-11-34-12-10-21)30(39)32(2,3)37-13-15-41-16-14-37;1-21(36)41-33-27(7-5-6-8-29(37)38)26-20-35(28-14-11-23(32-4)19-25(26)28)24-12-9-22(10-13-24)30(39)31(2,3)34-15-17-40-18-16-34;1-4-32-19-23(24(9-6-5-7-11-30)31-40-28(36)34(37)38)21-17-20(18-22(26(21)32)25-10-8-16-41-25)27(35)29(2,3)33-12-14-39-15-13-33/h12-17,22,24-25H,3-11,18-21H2,1-2H3,(H,41,42);9-12,17-18,20,22,28,38H,4-8,13-16,19H2,1-3H3;9-14,19-20H,5-8,15-18H2,1-3H3,(H,37,38);8,10,16-19H,4-7,9,12-15H2,1-3H3/b38-31+;35-27+;33-27+;31-24+
InChIKeyUMJODCNOXXFDKL-SKJLQHJZSA-N
XLogP23.70
TPSA495.32 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds43
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002360.21
LogP ≤ 523.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate?
The IUPAC name of (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate (CID 172980837) is (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate.
What is the SMILES notation for (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate?
The canonical SMILES for (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate is CC(C)(C(=O)c1ccc(-n2cc(/C(CCCCC(=O)O)=N/OC(=O)C#N)c3cc(C4CCCCC4)ccc32)cc1)N1CCOCC1.CCn1cc(/C(CC2CCCCC2O)=N/OC(=O)Cl)c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3ccncc3)c21.CCn1cc(/C(CCCCC#N)=N/OC(=O)[N+](=O)[O-])c2cc(C(=O)C(C)(C)N3CCOCC3)cc(-c3cccs3)c21.[C-]#[N+]c1ccc2c(c1)c(/C(CCCCC(=O)O)=N/OC(C)=O)cn2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate?
The InChIKey is UMJODCNOXXFDKL-SKJLQHJZSA-N. The full InChI is InChI=1S/C36H42N4O6.C32H39ClN4O5.C31H34N4O6.C29H33N5O6S/c1-36(2,39-18-20-45-21-19-39)35(44)26-12-15-28(16-13-26)40-24-30(31(38-46-34(43)23-37)10-6-7-11-33(41)42)29-22-27(14-17-32(29)40)25-8-4-3-5-9-25;1-4-36-20-26(27(35-42-31(33)40)19-22-7-5-6-8-28(22)38)25-18-23(17-24(29(25)36)21-9-11-34-12-10-21)30(39)32(2,3)37-13-15-41-16-14-37;1-21(36)41-33-27(7-5-6-8-29(37)38)26-20-35(28-14-11-23(32-4)19-25(26)28)24-12-9-22(10-13-24)30(39)31(2,3)34-15-17-40-18-16-34;1-4-32-19-23(24(9-6-5-7-11-30)31-40-28(36)34(37)38)21-17-20(18-22(26(21)32)25-10-8-16-41-25)27(35)29(2,3)33-12-14-39-15-13-33/h12-17,22,24-25H,3-11,18-21H2,1-2H3,(H,41,42);9-12,17-18,20,22,28,38H,4-8,13-16,19H2,1-3H3;9-14,19-20H,5-8,15-18H2,1-3H3,(H,37,38);8,10,16-19H,4-7,9,12-15H2,1-3H3/b38-31+;35-27+;33-27+;31-24+.
What are the key properties of (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate?
(6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate has a molecular weight of 2360.21 g/mol, XLogP of 23.70, 43 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-acetyloxyimino-6-[5-isocyano-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid;[(E)-[5-cyano-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-thiophen-2-ylindol-3-yl]pentylidene]amino] nitroformate;[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)-7-pyridin-4-ylindol-3-yl]-2-(2-hydroxycyclohexyl)ethylidene]amino] carbonochloridate is sourced from PubChem (CID 172980837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).