2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

C25H29N3O3S — CID 30621272

IUPAC2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-26-22-10-6-5-9-21(22)24(25(26)19-7-3-2-4-8-19)23(29)17-27-12-14-28(15-13-27)20-11-16-32(30,31)18-20/h2-10,20H,11-18H2,1H3/t20-/m0/s1
InChIKeyLHOKTAZMTPBLHQ-FQEVSTJZSA-N
MW451.59 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (PubChem CID 30621272) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
PubChem CID30621272
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-26-22-10-6-5-9-21(22)24(25(26)19-7-3-2-4-8-19)23(29)17-27-12-14-28(15-13-27)20-11-16-32(30,31)18-20/h2-10,20H,11-18H2,1H3/t20-/m0/s1
InChIKeyLHOKTAZMTPBLHQ-FQEVSTJZSA-N
XLogP2.83
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (CID 30621272) is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The canonical SMILES for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is Cn1c(-c2ccccc2)c(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The InChIKey is LHOKTAZMTPBLHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-26-22-10-6-5-9-21(22)24(25(26)19-7-3-2-4-8-19)23(29)17-27-12-14-28(15-13-27)20-11-16-32(30,31)18-20/h2-10,20H,11-18H2,1H3/t20-/m0/s1.
What are the key properties of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone has a molecular weight of 451.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is sourced from PubChem (CID 30621272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).