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

C27H29N5S — CID 155813254

IUPAC4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C27H29N5S/c1-30-17-22(21-10-7-12-28-26(21)30)24-19-33-27(29-24)23-18-32(25-11-4-3-9-20(23)25)16-8-15-31-13-5-2-6-14-31/h3-4,7,9-12,17-19H,2,5-6,8,13-16H2,1H3
InChIKeyORFNIWAOKQKVFK-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.19
Rot. Bonds6

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

4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole (PubChem CID 155813254) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole
PubChem CID155813254
Molecular FormulaC27H29N5S
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC Name4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C27H29N5S/c1-30-17-22(21-10-7-12-28-26(21)30)24-19-33-27(29-24)23-18-32(25-11-4-3-9-20(23)25)16-8-15-31-13-5-2-6-14-31/h3-4,7,9-12,17-19H,2,5-6,8,13-16H2,1H3
InChIKeyORFNIWAOKQKVFK-UHFFFAOYSA-N
XLogP6.19
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole?
The IUPAC name of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole (CID 155813254) is 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole is Cn1cc(-c2csc(-c3cn(CCCN4CCCCC4)c4ccccc34)n2)c2cccnc21.
What is the InChIKey of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole?
The InChIKey is ORFNIWAOKQKVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S/c1-30-17-22(21-10-7-12-28-26(21)30)24-19-33-27(29-24)23-18-32(25-11-4-3-9-20(23)25)16-8-15-31-13-5-2-6-14-31/h3-4,7,9-12,17-19H,2,5-6,8,13-16H2,1H3.
What are the key properties of 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole?
4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole has a molecular weight of 455.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-[1-(3-piperidin-1-ylpropyl)indol-3-yl]-1,3-thiazole is sourced from PubChem (CID 155813254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).