[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone

C25H25N3OS — CID 57398835

IUPAC[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1
InChIInChI=1S/C25H25N3OS/c1-18-6-2-3-7-19(18)16-23-24(25(29)27-13-11-26-12-14-27)21-8-4-5-9-22(21)28(23)20-10-15-30-17-20/h2-10,15,17,26H,11-14,16H2,1H3
InChIKeyDNOFUKILXJXTTM-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.64
Rot. Bonds4

About [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone

[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 57398835) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID57398835
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1
InChIInChI=1S/C25H25N3OS/c1-18-6-2-3-7-19(18)16-23-24(25(29)27-13-11-26-12-14-27)21-8-4-5-9-22(21)28(23)20-10-15-30-17-20/h2-10,15,17,26H,11-14,16H2,1H3
InChIKeyDNOFUKILXJXTTM-UHFFFAOYSA-N
XLogP4.64
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone (CID 57398835) is [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone is Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1.
What is the InChIKey of [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is DNOFUKILXJXTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-18-6-2-3-7-19(18)16-23-24(25(29)27-13-11-26-12-14-27)21-8-4-5-9-22(21)28(23)20-10-15-30-17-20/h2-10,15,17,26H,11-14,16H2,1H3.
What are the key properties of [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 415.56 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 57398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).