N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide

C34H33FN4O — CID 145247989

IUPACN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide
SMILESC=C(C)C/C=C(\C=C(/C)NC(=O)C(C)C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)cccc4[nH]3)c2c1
InChIInChI=1S/C34H33FN4O/c1-20(2)13-14-23(17-22(5)36-34(40)21(3)4)24-15-16-31-28(18-24)33(39-38-31)32-19-27-25(10-8-12-30(27)37-32)26-9-6-7-11-29(26)35/h6-12,14-19,21,37H,1,13H2,2-5H3,(H,36,40)(H,38,39)/b22-17+,23-14+
InChIKeyHMYCWSZWRDWOCZ-WQVKJCQJSA-N
MW532.66 g/mol
LogP8.54
Rot. Bonds8

About N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide

N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide (PubChem CID 145247989) has the molecular formula C34H33FN4O and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide
PubChem CID145247989
Molecular FormulaC34H33FN4O
Molecular Weight532.66 g/mol
Exact Mass532.26
IUPAC NameN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide
SMILESC=C(C)C/C=C(\C=C(/C)NC(=O)C(C)C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)cccc4[nH]3)c2c1
InChIInChI=1S/C34H33FN4O/c1-20(2)13-14-23(17-22(5)36-34(40)21(3)4)24-15-16-31-28(18-24)33(39-38-31)32-19-27-25(10-8-12-30(27)37-32)26-9-6-7-11-29(26)35/h6-12,14-19,21,37H,1,13H2,2-5H3,(H,36,40)(H,38,39)/b22-17+,23-14+
InChIKeyHMYCWSZWRDWOCZ-WQVKJCQJSA-N
XLogP8.54
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137116750
N-[(3E,5E)-5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
CID 137087929
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide
CID 137033266
(Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 137087435
(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
CID 145248012
N-[(2E,4E)-5-amino-1-cyclopropylidene-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]penta-2,4-dien-2-yl]-2-phenylacetamide
CID 145249938
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
(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
3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole
CID 137087094
5-(2,3-dimethylimidazol-4-yl)-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazole
CID 137115814
N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137113418
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide
CID 145244979

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide (CID 145247989) is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide is C=C(C)C/C=C(\C=C(/C)NC(=O)C(C)C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)cccc4[nH]3)c2c1.
What is the InChIKey of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The InChIKey is HMYCWSZWRDWOCZ-WQVKJCQJSA-N. The full InChI is InChI=1S/C34H33FN4O/c1-20(2)13-14-23(17-22(5)36-34(40)21(3)4)24-15-16-31-28(18-24)33(39-38-31)32-19-27-25(10-8-12-30(27)37-32)26-9-6-7-11-29(26)35/h6-12,14-19,21,37H,1,13H2,2-5H3,(H,36,40)(H,38,39)/b22-17+,23-14+.
What are the key properties of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide?
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide has a molecular weight of 532.66 g/mol, XLogP of 8.54, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide is sourced from PubChem (CID 145247989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).