2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

C21H19N5OS — CID 155807456

IUPAC2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESCOc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN
InChIInChI=1S/C21H19N5OS/c1-27-13-4-5-19-15(9-13)17(11-26(19)8-6-22)21-25-18(12-28-21)16-10-24-20-14(16)3-2-7-23-20/h2-5,7,9-12H,6,8,22H2,1H3,(H,23,24)
InChIKeyIOSUQOIIZCTMDO-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.28
Rot. Bonds5

About 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine

2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (PubChem CID 155807456) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
PubChem CID155807456
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine
SMILESCOc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN
InChIInChI=1S/C21H19N5OS/c1-27-13-4-5-19-15(9-13)17(11-26(19)8-6-22)21-25-18(12-28-21)16-10-24-20-14(16)3-2-7-23-20/h2-5,7,9-12H,6,8,22H2,1H3,(H,23,24)
InChIKeyIOSUQOIIZCTMDO-UHFFFAOYSA-N
XLogP4.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The IUPAC name of 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine (CID 155807456) is 2-[5-methoxy-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-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The canonical SMILES for 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is COc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCN.
What is the InChIKey of 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
The InChIKey is IOSUQOIIZCTMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-27-13-4-5-19-15(9-13)17(11-26(19)8-6-22)21-25-18(12-28-21)16-10-24-20-14(16)3-2-7-23-20/h2-5,7,9-12H,6,8,22H2,1H3,(H,23,24).
What are the key properties of 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine?
2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine has a molecular weight of 389.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethanamine is sourced from PubChem (CID 155807456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).