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

C25H24N4OS — CID 10342546

IUPAC2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C25H24N4OS/c1-16-12-19-13-20(6-7-21(19)28-16)29-22-8-9-27-23-14-24(31-25(22)23)18-4-2-17(3-5-18)15-26-10-11-30/h2-9,12-14,26,28,30H,10-11,15H2,1H3,(H,27,29)
InChIKeyNBYJQDZZRITHTA-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.58
Rot. Bonds7

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

2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol (PubChem CID 10342546) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol
PubChem CID10342546
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C25H24N4OS/c1-16-12-19-13-20(6-7-21(19)28-16)29-22-8-9-27-23-14-24(31-25(22)23)18-4-2-17(3-5-18)15-26-10-11-30/h2-9,12-14,26,28,30H,10-11,15H2,1H3,(H,27,29)
InChIKeyNBYJQDZZRITHTA-UHFFFAOYSA-N
XLogP5.58
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.58
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 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol (CID 10342546) is 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol is Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1.
What is the InChIKey of 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol?
The InChIKey is NBYJQDZZRITHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-16-12-19-13-20(6-7-21(19)28-16)29-22-8-9-27-23-14-24(31-25(22)23)18-4-2-17(3-5-18)15-26-10-11-30/h2-9,12-14,26,28,30H,10-11,15H2,1H3,(H,27,29).
What are the key properties of 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol?
2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol has a molecular weight of 428.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 10342546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).