1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

C24H27N5OS — CID 161262600

IUPAC1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2Cc3cn[nH]c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H27N5OS/c1-2-3-6-16(9-17-11-25-20-8-5-4-7-19(17)20)10-22(30)23-13-26-24(31-23)29-14-18-12-27-28-21(18)15-29/h4-5,7-8,11-13,16,25H,2-3,6,9-10,14-15H2,1H3,(H,27,28)
InChIKeyNBRULSZYZGGJNO-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.49
Rot. Bonds9

About 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (PubChem CID 161262600) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.

Molecular Properties

Compound Name1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
PubChem CID161262600
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2Cc3cn[nH]c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H27N5OS/c1-2-3-6-16(9-17-11-25-20-8-5-4-7-19(17)20)10-22(30)23-13-26-24(31-23)29-14-18-12-27-28-21(18)15-29/h4-5,7-8,11-13,16,25H,2-3,6,9-10,14-15H2,1H3,(H,27,28)
InChIKeyNBRULSZYZGGJNO-UHFFFAOYSA-N
XLogP5.49
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
CID 161127332
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
CID 160861731
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161250641
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
CID 162053131
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The IUPAC name of 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (CID 161262600) is 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.
What is the SMILES notation for 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The canonical SMILES for 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2Cc3cn[nH]c3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The InChIKey is NBRULSZYZGGJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-2-3-6-16(9-17-11-25-20-8-5-4-7-19(17)20)10-22(30)23-13-26-24(31-23)29-14-18-12-27-28-21(18)15-29/h4-5,7-8,11-13,16,25H,2-3,6,9-10,14-15H2,1H3,(H,27,28).
What are the key properties of 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one has a molecular weight of 433.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is sourced from PubChem (CID 161262600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).