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

C24H20N4O — CID 16666373

IUPAC4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1C#Cc1ccccc1
InChIInChI=1S/C24H20N4O/c1-16(25)20-10-9-19(15-18(20)8-7-17-5-3-2-4-6-17)24(29)28-22-12-14-27-23-21(22)11-13-26-23/h2-6,9-16H,25H2,1H3,(H2,26,27,28,29)
InChIKeyBKEJPKZNWPZJPE-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.23
Rot. Bonds3

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

4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide (PubChem CID 16666373) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
PubChem CID16666373
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1C#Cc1ccccc1
InChIInChI=1S/C24H20N4O/c1-16(25)20-10-9-19(15-18(20)8-7-17-5-3-2-4-6-17)24(29)28-22-12-14-27-23-21(22)11-13-26-23/h2-6,9-16H,25H2,1H3,(H2,26,27,28,29)
InChIKeyBKEJPKZNWPZJPE-UHFFFAOYSA-N
XLogP4.23
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide (CID 16666373) is 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide is CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1C#Cc1ccccc1.
What is the InChIKey of 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The InChIKey is BKEJPKZNWPZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O/c1-16(25)20-10-9-19(15-18(20)8-7-17-5-3-2-4-6-17)24(29)28-22-12-14-27-23-21(22)11-13-26-23/h2-6,9-16H,25H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide has a molecular weight of 380.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-(2-phenylethynyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 16666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).