N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C23H23N3 — CID 126641747

IUPACN-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESC=C/C=C\C(=C/C=C)c1c[nH]c2ncc(-c3cccc(NCC)c3)cc12
InChIInChI=1S/C23H23N3/c1-4-7-10-17(9-5-2)22-16-26-23-21(22)14-19(15-25-23)18-11-8-12-20(13-18)24-6-3/h4-5,7-16,24H,1-2,6H2,3H3,(H,25,26)/b10-7-,17-9+
InChIKeyDXUASKBZZZGVDD-XXOGSWOASA-N
MW341.46 g/mol
LogP5.97
Rot. Bonds7

About N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 126641747) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound NameN-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID126641747
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC NameN-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESC=C/C=C\C(=C/C=C)c1c[nH]c2ncc(-c3cccc(NCC)c3)cc12
InChIInChI=1S/C23H23N3/c1-4-7-10-17(9-5-2)22-16-26-23-21(22)14-19(15-25-23)18-11-8-12-20(13-18)24-6-3/h4-5,7-16,24H,1-2,6H2,3H3,(H,25,26)/b10-7-,17-9+
InChIKeyDXUASKBZZZGVDD-XXOGSWOASA-N
XLogP5.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 126641747) is N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is C=C/C=C\C(=C/C=C)c1c[nH]c2ncc(-c3cccc(NCC)c3)cc12.
What is the InChIKey of N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is DXUASKBZZZGVDD-XXOGSWOASA-N. The full InChI is InChI=1S/C23H23N3/c1-4-7-10-17(9-5-2)22-16-26-23-21(22)14-19(15-25-23)18-11-8-12-20(13-18)24-6-3/h4-5,7-16,24H,1-2,6H2,3H3,(H,25,26)/b10-7-,17-9+.
What are the key properties of N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 341.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 126641747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).