(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

C30H28FN5 — CID 145252181

IUPAC(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
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CNCC
InChIInChI=1S/C30H28FN5/c1-4-19(18-32-6-3)15-20(5-2)22-9-12-27-24(16-22)30(36-35-27)28-17-25-26(34-28)13-14-33-29(25)21-7-10-23(31)11-8-21/h4-5,7-17,32,34H,1,6,18H2,2-3H3,(H,35,36)/b19-15+,20-5+
InChIKeySDTSEUHHCXUNIM-AAEVQKGWSA-N
MW477.59 g/mol
LogP7.04
Rot. Bonds8

About (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

(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 (PubChem CID 145252181) has the molecular formula C30H28FN5 and a molecular weight of 477.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145252181
Molecular FormulaC30H28FN5
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC Name(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
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CNCC
InChIInChI=1S/C30H28FN5/c1-4-19(18-32-6-3)15-20(5-2)22-9-12-27-24(16-22)30(36-35-27)28-17-25-26(34-28)13-14-33-29(25)21-7-10-23(31)11-8-21/h4-5,7-17,32,34H,1,6,18H2,2-3H3,(H,35,36)/b19-15+,20-5+
InChIKeySDTSEUHHCXUNIM-AAEVQKGWSA-N
XLogP7.04
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145248546
(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 137087673
N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145248592
(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
2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252238
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145254095
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
(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
2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252276
(2E,4E)-2-ethenyl-N-ethyl-4-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145250049
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CNCC.
What is the InChIKey of (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?
The InChIKey is SDTSEUHHCXUNIM-AAEVQKGWSA-N. The full InChI is InChI=1S/C30H28FN5/c1-4-19(18-32-6-3)15-20(5-2)22-9-12-27-24(16-22)30(36-35-27)28-17-25-26(34-28)13-14-33-29(25)21-7-10-23(31)11-8-21/h4-5,7-17,32,34H,1,6,18H2,2-3H3,(H,35,36)/b19-15+,20-5+.
What are the key properties of (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?
(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 has a molecular weight of 477.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145252181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).