5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one

C26H30N4OS — CID 10072265

IUPAC5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1C(=O)C2(CC2(C)C)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C26H30N4OS/c1-25(2)17-26(25)20-16-18(8-9-21(20)28(3)24(26)31)10-11-29-12-14-30(15-13-29)23-19-6-4-5-7-22(19)32-27-23/h4-9,16H,10-15,17H2,1-3H3
InChIKeyUTLJKMRUDRDXAW-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.31
Rot. Bonds4

About 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one

5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 10072265) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID10072265
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1C(=O)C2(CC2(C)C)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C26H30N4OS/c1-25(2)17-26(25)20-16-18(8-9-21(20)28(3)24(26)31)10-11-29-12-14-30(15-13-29)23-19-6-4-5-7-22(19)32-27-23/h4-9,16H,10-15,17H2,1-3H3
InChIKeyUTLJKMRUDRDXAW-UHFFFAOYSA-N
XLogP4.31
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one (CID 10072265) is 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one is CN1C(=O)C2(CC2(C)C)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21.
What is the InChIKey of 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is UTLJKMRUDRDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-25(2)17-26(25)20-16-18(8-9-21(20)28(3)24(26)31)10-11-29-12-14-30(15-13-29)23-19-6-4-5-7-22(19)32-27-23/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one?
5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 446.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 10072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).