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

C26H26BrN5S — CID 155812551

IUPAC2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESBrc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCN1CCCCC1
InChIInChI=1S/C26H26BrN5S/c27-18-7-8-24-20(14-18)22(16-32(24)13-5-12-31-10-2-1-3-11-31)26-30-23(17-33-26)21-15-29-25-19(21)6-4-9-28-25/h4,6-9,14-17H,1-3,5,10-13H2,(H,28,29)
InChIKeyDMPLCIPNUDMNJW-UHFFFAOYSA-N
MW520.50 g/mol
LogP6.95
Rot. Bonds6

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

2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155812551) has the molecular formula C26H26BrN5S and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155812551
Molecular FormulaC26H26BrN5S
Molecular Weight520.50 g/mol
Exact Mass519.11
IUPAC Name2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESBrc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCN1CCCCC1
InChIInChI=1S/C26H26BrN5S/c27-18-7-8-24-20(14-18)22(16-32(24)13-5-12-31-10-2-1-3-11-31)26-30-23(17-33-26)21-15-29-25-19(21)6-4-9-28-25/h4,6-9,14-17H,1-3,5,10-13H2,(H,28,29)
InChIKeyDMPLCIPNUDMNJW-UHFFFAOYSA-N
XLogP6.95
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155812551) is 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Brc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCN1CCCCC1.
What is the InChIKey of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is DMPLCIPNUDMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5S/c27-18-7-8-24-20(14-18)22(16-32(24)13-5-12-31-10-2-1-3-11-31)26-30-23(17-33-26)21-15-29-25-19(21)6-4-9-28-25/h4,6-9,14-17H,1-3,5,10-13H2,(H,28,29).
What are the key properties of 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 520.50 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155812551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).