2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine

C25H20N4S — CID 145252058

IUPAC2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
SMILESC=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2c1
InChIInChI=1S/C25H20N4S/c1-3-5-7-16(4-2)17-9-10-21-18(14-17)24(29-28-21)22-15-19-20(27-22)11-12-26-25(19)23-8-6-13-30-23/h3-15,27H,1H2,2H3,(H,28,29)/b7-5-,16-4+
InChIKeyCUZXHWNJGUICHX-MOLMNCEOSA-N
MW408.53 g/mol
LogP6.98
Rot. Bonds5

About 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine

2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine (PubChem CID 145252058) has the molecular formula C25H20N4S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
PubChem CID145252058
Molecular FormulaC25H20N4S
Molecular Weight408.53 g/mol
Exact Mass408.14
IUPAC Name2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
SMILESC=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2c1
InChIInChI=1S/C25H20N4S/c1-3-5-7-16(4-2)17-9-10-21-18(14-17)24(29-28-21)22-15-19-20(27-22)11-12-26-25(19)23-8-6-13-30-23/h3-15,27H,1H2,2H3,(H,28,29)/b7-5-,16-4+
InChIKeyCUZXHWNJGUICHX-MOLMNCEOSA-N
XLogP6.98
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137103161
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 145248947
2-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 137113990
(Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 145252382
2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145252154
(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252131
(3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252223
N-propan-2-yl-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137103237
2-propan-2-yl-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137040265
(2E,4E)-2-ethenyl-N-ethyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145252181
(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252302

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine (CID 145252058) is 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine is C=C/C=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2c1.
What is the InChIKey of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is CUZXHWNJGUICHX-MOLMNCEOSA-N. The full InChI is InChI=1S/C25H20N4S/c1-3-5-7-16(4-2)17-9-10-21-18(14-17)24(29-28-21)22-15-19-20(27-22)11-12-26-25(19)23-8-6-13-30-23/h3-15,27H,1H2,2H3,(H,28,29)/b7-5-,16-4+.
What are the key properties of 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine?
2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 408.53 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 145252058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).