2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C27H28BrN5S — CID 155805565

IUPAC2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(Br)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28BrN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3
InChIKeyMRDVAUHOQINPGB-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.96
Rot. Bonds6

About 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155805565) has the molecular formula C27H28BrN5S and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155805565
Molecular FormulaC27H28BrN5S
Molecular Weight534.53 g/mol
Exact Mass533.12
IUPAC Name2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(Br)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28BrN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3
InChIKeyMRDVAUHOQINPGB-UHFFFAOYSA-N
XLogP6.96
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole with MolForge

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Related Compounds

tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
CID 155815108
4-[5-bromo-1-[3-(dimethylamino)propyl]indol-3-yl]pyrimidin-2-amine
CID 175086497
2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53144407
N-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 50848178
3-(5-phenyl-3-pyridinyl)-1-(3-piperidin-1-ylpropyl)pyrrolo[3,2-b]pyridine
CID 70128353
6-bromo-9-methylpyrido[2,3-b]indole
CID 19439810
3-[5-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 155523310
3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid
CID 141254422
2-(5-bromo-1-methylindol-3-yl)pyridin-4-amine
CID 115114160
2-(5-methoxy-1-methylindol-3-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3,4-thiadiazole
CID 164946340
3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile
CID 43841525
5-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 155816565

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155805565) is 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccc(Br)cc34)n2)c2cccnc21.
What is the InChIKey of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is MRDVAUHOQINPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5S/c1-31-16-22(20-7-5-10-29-26(20)31)24-18-34-27(30-24)23-17-33(25-9-8-19(28)15-21(23)25)14-6-13-32-11-3-2-4-12-32/h5,7-10,15-18H,2-4,6,11-14H2,1H3.
What are the key properties of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 534.53 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155805565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).