3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

C26H30N4O2S — CID 11518300

IUPAC3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCOCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIInChI=1S/C26H30N4O2S/c1-29-7-9-30(10-8-29)17-19-5-6-23-20(14-19)16-24-25(27-28-26(23)24)21-15-22(33-18-21)4-3-11-32-13-12-31-2/h5-6,14-15,18H,7-13,16-17H2,1-2H3,(H,27,28)
InChIKeyRCYHOLUDUHCVPD-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.47
Rot. Bonds7

About 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (PubChem CID 11518300) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.

Molecular Properties

Compound Name3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
PubChem CID11518300
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCOCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIInChI=1S/C26H30N4O2S/c1-29-7-9-30(10-8-29)17-19-5-6-23-20(14-19)16-24-25(27-28-26(23)24)21-15-22(33-18-21)4-3-11-32-13-12-31-2/h5-6,14-15,18H,7-13,16-17H2,1-2H3,(H,27,28)
InChIKeyRCYHOLUDUHCVPD-UHFFFAOYSA-N
XLogP3.47
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The IUPAC name of 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (CID 11518300) is 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.
What is the SMILES notation for 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The canonical SMILES for 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1.
What is the InChIKey of 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The InChIKey is RCYHOLUDUHCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-29-7-9-30(10-8-29)17-19-5-6-23-20(14-19)16-24-25(27-28-26(23)24)21-15-22(33-18-21)4-3-11-32-13-12-31-2/h5-6,14-15,18H,7-13,16-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole has a molecular weight of 462.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(2-methoxyethoxy)prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is sourced from PubChem (CID 11518300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).