3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol

C26H26N4OS — CID 18383099

IUPAC3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCCO)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C26H26N4OS/c1-17-13-20-14-21(7-8-22(20)29-17)30-23-9-11-28-24-15-25(32-26(23)24)19-5-3-18(4-6-19)16-27-10-2-12-31/h3-9,11,13-15,27,29,31H,2,10,12,16H2,1H3,(H,28,30)
InChIKeyQYULUQACUCDZHT-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.97
Rot. Bonds8

About 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol

3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol (PubChem CID 18383099) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
PubChem CID18383099
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCCO)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C26H26N4OS/c1-17-13-20-14-21(7-8-22(20)29-17)30-23-9-11-28-24-15-25(32-26(23)24)19-5-3-18(4-6-19)16-27-10-2-12-31/h3-9,11,13-15,27,29,31H,2,10,12,16H2,1H3,(H,28,30)
InChIKeyQYULUQACUCDZHT-UHFFFAOYSA-N
XLogP5.97
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.97
H-Bond Donors ≤ 54
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 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol (CID 18383099) is 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol is Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCCO)cc5)sc34)ccc2[nH]1.
What is the InChIKey of 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The InChIKey is QYULUQACUCDZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-17-13-20-14-21(7-8-22(20)29-17)30-23-9-11-28-24-15-25(32-26(23)24)19-5-3-18(4-6-19)16-27-10-2-12-31/h3-9,11,13-15,27,29,31H,2,10,12,16H2,1H3,(H,28,30).
What are the key properties of 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol has a molecular weight of 442.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 18383099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).