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

C28H33FN4O2 — CID 146522207

IUPAC1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O2/c1-28(2,3)27(34)33-24-16-23-22(5-4-12-30)26(18-10-13-35-14-11-18)32(21-8-6-20(29)7-9-21)25(23)15-19(24)17-31-33/h6-9,15-18H,4-5,10-14,30H2,1-3H3
InChIKeyUCWFCJPXGSWTGT-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.59
Rot. Bonds5

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

1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 146522207) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID146522207
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O2/c1-28(2,3)27(34)33-24-16-23-22(5-4-12-30)26(18-10-13-35-14-11-18)32(21-8-6-20(29)7-9-21)25(23)15-19(24)17-31-33/h6-9,15-18H,4-5,10-14,30H2,1-3H3
InChIKeyUCWFCJPXGSWTGT-UHFFFAOYSA-N
XLogP5.59
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
US10112941, Example 462
CID 118196455
Methyl N-{2-[3-(dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-yl}carbamate
CID 118196664
US10112941, Example 167
CID 118196277
2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]-N-(oxan-4-yl)acetamide
CID 117987212
1-(4-((6-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 118382369
1-(4-(6-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)piperidin-1-yl)ethanone
CID 118382434
1-[4-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]piperidin-1-yl]ethanone
CID 118382770
1-(4-((6-(6-fluoro-1H-indol-3-yl)-2H-indazol-2-yl)methyl)piperidin-1-yl)ethanone
CID 118382804
methyl N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]carbamate
CID 123202875
2-[3-(3,5-Dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 123261498
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ylcarbamic acid
CID 135315066

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 146522207) is 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCN)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UCWFCJPXGSWTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-28(2,3)27(34)33-24-16-23-22(5-4-12-30)26(18-10-13-35-14-11-18)32(21-8-6-20(29)7-9-21)25(23)15-19(24)17-31-33/h6-9,15-18H,4-5,10-14,30H2,1-3H3.
What are the key properties of 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 476.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146522207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).