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

C27H29N5S — CID 155816905

IUPAC2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCCCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C27H29N5S/c1-4-13-31(14-5-1)15-6-7-16-32-18-23(20-9-2-3-11-25(20)32)27-30-24(19-33-27)22-17-29-26-21(22)10-8-12-28-26/h2-3,8-12,17-19H,1,4-7,13-16H2,(H,28,29)
InChIKeyGZFWAWIDFAZMGZ-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.57
Rot. Bonds7

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

2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155816905) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155816905
Molecular FormulaC27H29N5S
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC Name2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESc1cnc2[nH]cc(-c3csc(-c4cn(CCCCN5CCCCC5)c5ccccc45)n3)c2c1
InChIInChI=1S/C27H29N5S/c1-4-13-31(14-5-1)15-6-7-16-32-18-23(20-9-2-3-11-25(20)32)27-30-24(19-33-27)22-17-29-26-21(22)10-8-12-28-26/h2-3,8-12,17-19H,1,4-7,13-16H2,(H,28,29)
InChIKeyGZFWAWIDFAZMGZ-UHFFFAOYSA-N
XLogP6.57
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155816905) is 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is c1cnc2[nH]cc(-c3csc(-c4cn(CCCCN5CCCCC5)c5ccccc45)n3)c2c1.
What is the InChIKey of 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is GZFWAWIDFAZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S/c1-4-13-31(14-5-1)15-6-7-16-32-18-23(20-9-2-3-11-25(20)32)27-30-24(19-33-27)22-17-29-26-21(22)10-8-12-28-26/h2-3,8-12,17-19H,1,4-7,13-16H2,(H,28,29).
What are the key properties of 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 455.63 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155816905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).