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

C27H27ClN6OS — CID 137353355

IUPAC3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(c1nc(Cl)ns1)CC2
InChIInChI=1S/C27H27ClN6OS/c1-16(2)15-35-23-6-4-5-17(3)24(23)34-25(19-7-8-21-18(13-19)9-11-29-21)20-14-33(12-10-22(20)31-34)27-30-26(28)32-36-27/h4-9,11,13,16,29H,10,12,14-15H2,1-3H3
InChIKeyKBLVUKQCHYXLKL-UHFFFAOYSA-N
MW519.07 g/mol
LogP6.43
Rot. Bonds6

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

3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole (PubChem CID 137353355) has the molecular formula C27H27ClN6OS and a molecular weight of 519.07 g/mol. Its IUPAC name is 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole
PubChem CID137353355
Molecular FormulaC27H27ClN6OS
Molecular Weight519.07 g/mol
Exact Mass518.17
IUPAC Name3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(c1nc(Cl)ns1)CC2
InChIInChI=1S/C27H27ClN6OS/c1-16(2)15-35-23-6-4-5-17(3)24(23)34-25(19-7-8-21-18(13-19)9-11-29-21)20-14-33(12-10-22(20)31-34)27-30-26(28)32-36-27/h4-9,11,13,16,29H,10,12,14-15H2,1-3H3
InChIKeyKBLVUKQCHYXLKL-UHFFFAOYSA-N
XLogP6.43
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole (CID 137353355) is 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc3[nH]ccc3c1)CN(c1nc(Cl)ns1)CC2.
What is the InChIKey of 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole?
The InChIKey is KBLVUKQCHYXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6OS/c1-16(2)15-35-23-6-4-5-17(3)24(23)34-25(19-7-8-21-18(13-19)9-11-29-21)20-14-33(12-10-22(20)31-34)27-30-26(28)32-36-27/h4-9,11,13,16,29H,10,12,14-15H2,1-3H3.
What are the key properties of 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole?
3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole has a molecular weight of 519.07 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 137353355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).