2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

C20H24N4O2 — CID 25010254

IUPAC2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C20H24N4O2/c25-8-9-26-19-3-1-2-15(10-19)13-24-7-6-18(14-24)22-17-4-5-20-16(11-17)12-21-23-20/h1-5,10-12,18,22,25H,6-9,13-14H2,(H,21,23)/t18-/m0/s1
InChIKeyQPEIXLYASHZHRM-SFHVURJKSA-N
MW352.44 g/mol
LogP2.62
Rot. Bonds7

About 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 25010254) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
PubChem CID25010254
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C20H24N4O2/c25-8-9-26-19-3-1-2-15(10-19)13-24-7-6-18(14-24)22-17-4-5-20-16(11-17)12-21-23-20/h1-5,10-12,18,22,25H,6-9,13-14H2,(H,21,23)/t18-/m0/s1
InChIKeyQPEIXLYASHZHRM-SFHVURJKSA-N
XLogP2.62
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (CID 25010254) is 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is OCCOc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is QPEIXLYASHZHRM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-8-9-26-19-3-1-2-15(10-19)13-24-7-6-18(14-24)22-17-4-5-20-16(11-17)12-21-23-20/h1-5,10-12,18,22,25H,6-9,13-14H2,(H,21,23)/t18-/m0/s1.
What are the key properties of 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 352.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 25010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).