5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole

C32H36N6OS — CID 142488625

IUPAC5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole
SMILESCC=C(CC)c1nsc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4ccc5[nH]ccc5c4)c3C2)n1
InChIInChI=1S/C32H36N6OS/c1-6-22(7-2)31-34-32(40-36-31)37-16-14-27-25(18-37)30(24-11-12-26-23(17-24)13-15-33-26)38(35-27)29-21(5)9-8-10-28(29)39-19-20(3)4/h6,8-13,15,17,20,33H,7,14,16,18-19H2,1-5H3
InChIKeyLOLRWWPJUJGLNO-UHFFFAOYSA-N
MW552.75 g/mol
LogP7.59
Rot. Bonds8

About 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole

5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole (PubChem CID 142488625) has the molecular formula C32H36N6OS and a molecular weight of 552.75 g/mol. Its IUPAC name is 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole
PubChem CID142488625
Molecular FormulaC32H36N6OS
Molecular Weight552.75 g/mol
Exact Mass552.27
IUPAC Name5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole
SMILESCC=C(CC)c1nsc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4ccc5[nH]ccc5c4)c3C2)n1
InChIInChI=1S/C32H36N6OS/c1-6-22(7-2)31-34-32(40-36-31)37-16-14-27-25(18-37)30(24-11-12-26-23(17-24)13-15-33-26)38(35-27)29-21(5)9-8-10-28(29)39-19-20(3)4/h6,8-13,15,17,20,33H,7,14,16,18-19H2,1-5H3
InChIKeyLOLRWWPJUJGLNO-UHFFFAOYSA-N
XLogP7.59
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole (CID 142488625) is 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole is CC=C(CC)c1nsc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4ccc5[nH]ccc5c4)c3C2)n1.
What is the InChIKey of 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole?
The InChIKey is LOLRWWPJUJGLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6OS/c1-6-22(7-2)31-34-32(40-36-31)37-16-14-27-25(18-37)30(24-11-12-26-23(17-24)13-15-33-26)38(35-27)29-21(5)9-8-10-28(29)39-19-20(3)4/h6,8-13,15,17,20,33H,7,14,16,18-19H2,1-5H3.
What are the key properties of 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole?
5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole has a molecular weight of 552.75 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-pent-2-en-3-yl-1,2,4-thiadiazole is sourced from PubChem (CID 142488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).