[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone

C27H30FN5OS — CID 77421289

IUPAC[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CCCC3CCN3CCN(c4nsc5cc(F)ccc45)CC3)[nH]c2c1
InChIInChI=1S/C27H30FN5OS/c1-18-4-5-19-16-24(29-23(19)15-18)27(34)33-9-2-3-21(33)8-10-31-11-13-32(14-12-31)26-22-7-6-20(28)17-25(22)35-30-26/h4-7,15-17,21,29H,2-3,8-14H2,1H3
InChIKeyNJJNUPLSXSKEAX-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.04
Rot. Bonds5

About [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone

[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone (PubChem CID 77421289) has the molecular formula C27H30FN5OS and a molecular weight of 491.64 g/mol. Its IUPAC name is [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
PubChem CID77421289
Molecular FormulaC27H30FN5OS
Molecular Weight491.64 g/mol
Exact Mass491.22
IUPAC Name[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
SMILESCc1ccc2cc(C(=O)N3CCCC3CCN3CCN(c4nsc5cc(F)ccc45)CC3)[nH]c2c1
InChIInChI=1S/C27H30FN5OS/c1-18-4-5-19-16-24(29-23(19)15-18)27(34)33-9-2-3-21(33)8-10-31-11-13-32(14-12-31)26-22-7-6-20(28)17-25(22)35-30-26/h4-7,15-17,21,29H,2-3,8-14H2,1H3
InChIKeyNJJNUPLSXSKEAX-UHFFFAOYSA-N
XLogP5.04
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone (CID 77421289) is [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone is Cc1ccc2cc(C(=O)N3CCCC3CCN3CCN(c4nsc5cc(F)ccc45)CC3)[nH]c2c1.
What is the InChIKey of [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone?
The InChIKey is NJJNUPLSXSKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5OS/c1-18-4-5-19-16-24(29-23(19)15-18)27(34)33-9-2-3-21(33)8-10-31-11-13-32(14-12-31)26-22-7-6-20(28)17-25(22)35-30-26/h4-7,15-17,21,29H,2-3,8-14H2,1H3.
What are the key properties of [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone?
[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone has a molecular weight of 491.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 77421289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).