1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one

C39H58N4O2S — CID 171516962

IUPAC1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one
SMILESC/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)CCC(C)=O)c2cc(-c3csc(CCC(=O)C(C)CCCNN)n3)ccc2n1CC
InChIInChI=1S/C39H58N4O2S/c1-10-14-31(29(7)26(4)11-2)38-33(24-39(8,9)21-20-28(6)44)32-23-30(16-17-35(32)43(38)12-3)34-25-46-37(42-34)19-18-36(45)27(5)15-13-22-41-40/h10,14,16-17,23,25-27,41H,11-13,15,18-22,24,40H2,1-9H3/b14-10-,31-29-
InChIKeyKSJBKSYPDWEBCB-LLDHFRKPSA-N
MW646.99 g/mol
LogP9.50
Rot. Bonds19

About 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one

1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one (PubChem CID 171516962) has the molecular formula C39H58N4O2S and a molecular weight of 646.99 g/mol. Its IUPAC name is 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one.

Molecular Properties

Compound Name1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one
PubChem CID171516962
Molecular FormulaC39H58N4O2S
Molecular Weight646.99 g/mol
Exact Mass646.43
IUPAC Name1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one
SMILESC/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)CCC(C)=O)c2cc(-c3csc(CCC(=O)C(C)CCCNN)n3)ccc2n1CC
InChIInChI=1S/C39H58N4O2S/c1-10-14-31(29(7)26(4)11-2)38-33(24-39(8,9)21-20-28(6)44)32-23-30(16-17-35(32)43(38)12-3)34-25-46-37(42-34)19-18-36(45)27(5)15-13-22-41-40/h10,14,16-17,23,25-27,41H,11-13,15,18-22,24,40H2,1-9H3/b14-10-,31-29-
InChIKeyKSJBKSYPDWEBCB-LLDHFRKPSA-N
XLogP9.50
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one?
The IUPAC name of 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one (CID 171516962) is 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one.
What is the SMILES notation for 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one?
The canonical SMILES for 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one is C/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)CCC(C)=O)c2cc(-c3csc(CCC(=O)C(C)CCCNN)n3)ccc2n1CC.
What is the InChIKey of 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one?
The InChIKey is KSJBKSYPDWEBCB-LLDHFRKPSA-N. The full InChI is InChI=1S/C39H58N4O2S/c1-10-14-31(29(7)26(4)11-2)38-33(24-39(8,9)21-20-28(6)44)32-23-30(16-17-35(32)43(38)12-3)34-25-46-37(42-34)19-18-36(45)27(5)15-13-22-41-40/h10,14,16-17,23,25-27,41H,11-13,15,18-22,24,40H2,1-9H3/b14-10-,31-29-.
What are the key properties of 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one?
1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one has a molecular weight of 646.99 g/mol, XLogP of 9.50, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one is sourced from PubChem (CID 171516962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).