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

C26H26N4OS — CID 139899910

IUPAC1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCC(C)O)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C26H26N4OS/c1-16-11-20-12-21(7-8-22(20)29-16)30-23-9-10-28-24-13-25(32-26(23)24)19-5-3-18(4-6-19)15-27-14-17(2)31/h3-13,17,27,29,31H,14-15H2,1-2H3,(H,28,30)
InChIKeySBXSZQQEWLNIEG-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.97
Rot. Bonds7

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

1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol (PubChem CID 139899910) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol
PubChem CID139899910
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol
SMILESCc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCC(C)O)cc5)sc34)ccc2[nH]1
InChIInChI=1S/C26H26N4OS/c1-16-11-20-12-21(7-8-22(20)29-16)30-23-9-10-28-24-13-25(32-26(23)24)19-5-3-18(4-6-19)15-27-14-17(2)31/h3-13,17,27,29,31H,14-15H2,1-2H3,(H,28,30)
InChIKeySBXSZQQEWLNIEG-UHFFFAOYSA-N
XLogP5.97
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol?
The IUPAC name of 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol (CID 139899910) is 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol?
The canonical SMILES for 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol is Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCC(C)O)cc5)sc34)ccc2[nH]1.
What is the InChIKey of 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol?
The InChIKey is SBXSZQQEWLNIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-16-11-20-12-21(7-8-22(20)29-16)30-23-9-10-28-24-13-25(32-26(23)24)19-5-3-18(4-6-19)15-27-14-17(2)31/h3-13,17,27,29,31H,14-15H2,1-2H3,(H,28,30).
What are the key properties of 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol?
1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol has a molecular weight of 442.59 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 139899910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).