N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C25H26N4O2 — CID 44554853

IUPACN-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc12
InChIInChI=1S/C25H26N4O2/c1-29(2)12-11-26-25(30)18-8-6-7-17(13-18)19-14-21-22(16-28-24(21)27-15-19)20-9-4-5-10-23(20)31-3/h4-10,13-16H,11-12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyKNBDZWZYQMTEDJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 44554853) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID44554853
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc12
InChIInChI=1S/C25H26N4O2/c1-29(2)12-11-26-25(30)18-8-6-7-17(13-18)19-14-21-22(16-28-24(21)27-15-19)20-9-4-5-10-23(20)31-3/h4-10,13-16H,11-12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyKNBDZWZYQMTEDJ-UHFFFAOYSA-N
XLogP4.20
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 44554853) is N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)NCCN(C)C)c3)cc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is KNBDZWZYQMTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-29(2)12-11-26-25(30)18-8-6-7-17(13-18)19-14-21-22(16-28-24(21)27-15-19)20-9-4-5-10-23(20)31-3/h4-10,13-16H,11-12H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 44554853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).