[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate

C36H42N4O4S — CID 145280291

IUPAC[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccc[nH]3)cc2)c2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C36H42N4O4S/c1-4-5-6-10-14-33(38-43-25(2)41)32-24-40(35-23-30(20-21-31(32)35)45-29-12-8-7-9-13-29)28-18-16-27(17-19-28)36(39-44-26(3)42)34-15-11-22-37-34/h11,15-24,29,37H,4-10,12-14H2,1-3H3/b38-33+,39-36-
InChIKeyXSHPUWJKYYJMEX-RAQSWUJZSA-N
MW626.82 g/mol
LogP8.94
Rot. Bonds13

About [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate

[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate (PubChem CID 145280291) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate
PubChem CID145280291
Molecular FormulaC36H42N4O4S
Molecular Weight626.82 g/mol
Exact Mass626.29
IUPAC Name[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccc[nH]3)cc2)c2cc(SC3CCCCC3)ccc12
InChIInChI=1S/C36H42N4O4S/c1-4-5-6-10-14-33(38-43-25(2)41)32-24-40(35-23-30(20-21-31(32)35)45-29-12-8-7-9-13-29)28-18-16-27(17-19-28)36(39-44-26(3)42)34-15-11-22-37-34/h11,15-24,29,37H,4-10,12-14H2,1-3H3/b38-33+,39-36-
InChIKeyXSHPUWJKYYJMEX-RAQSWUJZSA-N
XLogP8.94
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate?
The IUPAC name of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate (CID 145280291) is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate.
What is the SMILES notation for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate?
The canonical SMILES for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccc[nH]3)cc2)c2cc(SC3CCCCC3)ccc12.
What is the InChIKey of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate?
The InChIKey is XSHPUWJKYYJMEX-RAQSWUJZSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-4-5-6-10-14-33(38-43-25(2)41)32-24-40(35-23-30(20-21-31(32)35)45-29-12-8-7-9-13-29)28-18-16-27(17-19-28)36(39-44-26(3)42)34-15-11-22-37-34/h11,15-24,29,37H,4-10,12-14H2,1-3H3/b38-33+,39-36-.
What are the key properties of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate?
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate has a molecular weight of 626.82 g/mol, XLogP of 8.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate is sourced from PubChem (CID 145280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).