3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

C28H33FN4O2 — CID 146486194

IUPAC3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O2/c1-28(2,18-34)17-32-25-15-24-23(4-3-11-30)27(19-9-12-35-13-10-19)33(22-7-5-21(29)6-8-22)26(24)14-20(25)16-31-32/h5-8,14-16,18-19H,3-4,9-13,17,30H2,1-2H3
InChIKeyMVHIALKGEXIVKM-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.13
Rot. Bonds8

About 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (PubChem CID 146486194) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
PubChem CID146486194
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O2/c1-28(2,18-34)17-32-25-15-24-23(4-3-11-30)27(19-9-12-35-13-10-19)33(22-7-5-21(29)6-8-22)26(24)14-20(25)16-31-32/h5-8,14-16,18-19H,3-4,9-13,17,30H2,1-2H3
InChIKeyMVHIALKGEXIVKM-UHFFFAOYSA-N
XLogP5.13
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (CID 146486194) is 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cn1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The InChIKey is MVHIALKGEXIVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-28(2,18-34)17-32-25-15-24-23(4-3-11-30)27(19-9-12-35-13-10-19)33(22-7-5-21(29)6-8-22)26(24)14-20(25)16-31-32/h5-8,14-16,18-19H,3-4,9-13,17,30H2,1-2H3.
What are the key properties of 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal has a molecular weight of 476.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 146486194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).