1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C32H33F4N5O — CID 24962017

IUPAC1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESCN(C)[C@H]1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)C1
InChIInChI=1S/C32H33F4N5O/c1-38(2)26-14-17-39(20-26)15-5-16-40-21-28(27-6-3-4-7-30(27)40)31(42,32(34,35)36)23-8-13-29-22(18-23)19-37-41(29)25-11-9-24(33)10-12-25/h3-4,6-13,18-19,21,26,42H,5,14-17,20H2,1-2H3/t26-,31?/m0/s1
InChIKeyGGSUZBYSYYNYSV-PAMMARIWSA-N
MW579.64 g/mol
LogP5.94
Rot. Bonds8

About 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 24962017) has the molecular formula C32H33F4N5O and a molecular weight of 579.64 g/mol. Its IUPAC name is 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID24962017
Molecular FormulaC32H33F4N5O
Molecular Weight579.64 g/mol
Exact Mass579.26
IUPAC Name1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESCN(C)[C@H]1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)C1
InChIInChI=1S/C32H33F4N5O/c1-38(2)26-14-17-39(20-26)15-5-16-40-21-28(27-6-3-4-7-30(27)40)31(42,32(34,35)36)23-8-13-29-22(18-23)19-37-41(29)25-11-9-24(33)10-12-25/h3-4,6-13,18-19,21,26,42H,5,14-17,20H2,1-2H3/t26-,31?/m0/s1
InChIKeyGGSUZBYSYYNYSV-PAMMARIWSA-N
XLogP5.94
TPSA49.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 24962017) is 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is CN(C)[C@H]1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)C1.
What is the InChIKey of 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is GGSUZBYSYYNYSV-PAMMARIWSA-N. The full InChI is InChI=1S/C32H33F4N5O/c1-38(2)26-14-17-39(20-26)15-5-16-40-21-28(27-6-3-4-7-30(27)40)31(42,32(34,35)36)23-8-13-29-22(18-23)19-37-41(29)25-11-9-24(33)10-12-25/h3-4,6-13,18-19,21,26,42H,5,14-17,20H2,1-2H3/t26-,31?/m0/s1.
What are the key properties of 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 579.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 24962017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).