(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine

C26H26F2N4O — CID 59238944

IUPAC(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)C1
InChIInChI=1S/C26H26F2N4O/c1-31(2)17-7-8-32(14-17)9-10-33-26-24-20(18-11-15(27)3-5-22(18)29-24)13-21-19-12-16(28)4-6-23(19)30-25(21)26/h3-6,11-13,17,29-30H,7-10,14H2,1-2H3/t17-/m0/s1
InChIKeyZEXUSWKXXZWUSK-KRWDZBQOSA-N
MW448.52 g/mol
LogP5.25
Rot. Bonds5

About (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 59238944) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID59238944
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)C1
InChIInChI=1S/C26H26F2N4O/c1-31(2)17-7-8-32(14-17)9-10-33-26-24-20(18-11-15(27)3-5-22(18)29-24)13-21-19-12-16(28)4-6-23(19)30-25(21)26/h3-6,11-13,17,29-30H,7-10,14H2,1-2H3/t17-/m0/s1
InChIKeyZEXUSWKXXZWUSK-KRWDZBQOSA-N
XLogP5.25
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine (CID 59238944) is (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)C1.
What is the InChIKey of (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is ZEXUSWKXXZWUSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-31(2)17-7-8-32(14-17)9-10-33-26-24-20(18-11-15(27)3-5-22(18)29-24)13-21-19-12-16(28)4-6-23(19)30-25(21)26/h3-6,11-13,17,29-30H,7-10,14H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 448.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 59238944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).