5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene

C27H41F3N4OS — CID 143508964

IUPAC5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene
SMILESC/C=C(\C=C/CC(F)(F)F)CC.CC.CCC1(C)c2cc(-c3cnc(NCCN)s3)ccc2NC1O
InChIInChI=1S/C16H22N4OS.C9H13F3.C2H6/c1-3-16(2)11-8-10(4-5-12(11)20-14(16)21)13-9-19-15(22-13)18-7-6-17;1-3-8(4-2)6-5-7-9(10,11)12;1-2/h4-5,8-9,14,20-21H,3,6-7,17H2,1-2H3,(H,18,19);3,5-6H,4,7H2,1-2H3;1-2H3/b;6-5-,8-3-;
InChIKeyXLSZEVPZVFOYIN-CMTTYMRPSA-N
MW526.71 g/mol
LogP7.47
Rot. Bonds8

About 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene

5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene (PubChem CID 143508964) has the molecular formula C27H41F3N4OS and a molecular weight of 526.71 g/mol. Its IUPAC name is 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene.

Molecular Properties

Compound Name5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene
PubChem CID143508964
Molecular FormulaC27H41F3N4OS
Molecular Weight526.71 g/mol
Exact Mass526.30
IUPAC Name5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene
SMILESC/C=C(\C=C/CC(F)(F)F)CC.CC.CCC1(C)c2cc(-c3cnc(NCCN)s3)ccc2NC1O
InChIInChI=1S/C16H22N4OS.C9H13F3.C2H6/c1-3-16(2)11-8-10(4-5-12(11)20-14(16)21)13-9-19-15(22-13)18-7-6-17;1-3-8(4-2)6-5-7-9(10,11)12;1-2/h4-5,8-9,14,20-21H,3,6-7,17H2,1-2H3,(H,18,19);3,5-6H,4,7H2,1-2H3;1-2H3/b;6-5-,8-3-;
InChIKeyXLSZEVPZVFOYIN-CMTTYMRPSA-N
XLogP7.47
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene?
The IUPAC name of 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene (CID 143508964) is 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene.
What is the SMILES notation for 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene?
The canonical SMILES for 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene is C/C=C(\C=C/CC(F)(F)F)CC.CC.CCC1(C)c2cc(-c3cnc(NCCN)s3)ccc2NC1O.
What is the InChIKey of 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene?
The InChIKey is XLSZEVPZVFOYIN-CMTTYMRPSA-N. The full InChI is InChI=1S/C16H22N4OS.C9H13F3.C2H6/c1-3-16(2)11-8-10(4-5-12(11)20-14(16)21)13-9-19-15(22-13)18-7-6-17;1-3-8(4-2)6-5-7-9(10,11)12;1-2/h4-5,8-9,14,20-21H,3,6-7,17H2,1-2H3,(H,18,19);3,5-6H,4,7H2,1-2H3;1-2H3/b;6-5-,8-3-;.
What are the key properties of 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene?
5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene has a molecular weight of 526.71 g/mol, XLogP of 7.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethylamino)-1,3-thiazol-5-yl]-3-ethyl-3-methyl-1,2-dihydroindol-2-ol;ethane;(2Z,4Z)-3-ethyl-7,7,7-trifluorohepta-2,4-diene is sourced from PubChem (CID 143508964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).