N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C23H21N5O2 — CID 44523899

IUPACN-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESNCCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc1
InChIInChI=1S/C23H21N5O2/c24-9-10-26-23(30)17-7-1-14(2-8-17)18-11-19-20(13-28-22(19)27-12-18)15-3-5-16(6-4-15)21(25)29/h1-8,11-13H,9-10,24H2,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyVIDWZZINRCOUNU-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.68
Rot. Bonds6

About N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 44523899) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID44523899
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESNCCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc1
InChIInChI=1S/C23H21N5O2/c24-9-10-26-23(30)17-7-1-14(2-8-17)18-11-19-20(13-28-22(19)27-12-18)15-3-5-16(6-4-15)21(25)29/h1-8,11-13H,9-10,24H2,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyVIDWZZINRCOUNU-UHFFFAOYSA-N
XLogP2.68
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 44523899) is N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is NCCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is VIDWZZINRCOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-9-10-26-23(30)17-7-1-14(2-8-17)18-11-19-20(13-28-22(19)27-12-18)15-3-5-16(6-4-15)21(25)29/h1-8,11-13H,9-10,24H2,(H2,25,29)(H,26,30)(H,27,28).
What are the key properties of N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 399.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 44523899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).