2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

C20H17N5S — CID 155816964

IUPAC2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21
InChIInChI=1S/C20H17N5S/c21-7-9-25-11-16(13-4-1-2-6-18(13)25)20-24-17(12-26-20)15-10-23-19-14(15)5-3-8-22-19/h1-6,8,10-12H,7,9,21H2,(H,22,23)
InChIKeyBKGSMQSCZBUROO-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.27
Rot. Bonds4

About 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (PubChem CID 155816964) has the molecular formula C20H17N5S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
PubChem CID155816964
Molecular FormulaC20H17N5S
Molecular Weight359.46 g/mol
Exact Mass359.12
IUPAC Name2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21
InChIInChI=1S/C20H17N5S/c21-7-9-25-11-16(13-4-1-2-6-18(13)25)20-24-17(12-26-20)15-10-23-19-14(15)5-3-8-22-19/h1-6,8,10-12H,7,9,21H2,(H,22,23)
InChIKeyBKGSMQSCZBUROO-UHFFFAOYSA-N
XLogP4.27
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The IUPAC name of 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (CID 155816964) is 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The canonical SMILES for 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is NCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21.
What is the InChIKey of 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The InChIKey is BKGSMQSCZBUROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5S/c21-7-9-25-11-16(13-4-1-2-6-18(13)25)20-24-17(12-26-20)15-10-23-19-14(15)5-3-8-22-19/h1-6,8,10-12H,7,9,21H2,(H,22,23).
What are the key properties of 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine has a molecular weight of 359.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is sourced from PubChem (CID 155816964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).