[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

C22H23ClN2O4 — CID 145357520

IUPAC[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOCC1C[C@H](Oc2cc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C22H23ClN2O4/c23-17-8-18-19(9-20(24-18)29-16-7-15(10-26)28-11-16)25-21(17)13-1-3-14(4-2-13)22(12-27)5-6-22/h1-4,8-9,15-16,24,26-27H,5-7,10-12H2/t15?,16-/m0/s1
InChIKeyGWGBMHZYXSLAQF-LYKKTTPLSA-N
MW414.89 g/mol
LogP3.44
Rot. Bonds6

About [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (PubChem CID 145357520) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
PubChem CID145357520
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOCC1C[C@H](Oc2cc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C22H23ClN2O4/c23-17-8-18-19(9-20(24-18)29-16-7-15(10-26)28-11-16)25-21(17)13-1-3-14(4-2-13)22(12-27)5-6-22/h1-4,8-9,15-16,24,26-27H,5-7,10-12H2/t15?,16-/m0/s1
InChIKeyGWGBMHZYXSLAQF-LYKKTTPLSA-N
XLogP3.44
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The IUPAC name of [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (CID 145357520) is [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.
What is the SMILES notation for [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The canonical SMILES for [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is OCC1C[C@H](Oc2cc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CO1.
What is the InChIKey of [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The InChIKey is GWGBMHZYXSLAQF-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-17-8-18-19(9-20(24-18)29-16-7-15(10-26)28-11-16)25-21(17)13-1-3-14(4-2-13)22(12-27)5-6-22/h1-4,8-9,15-16,24,26-27H,5-7,10-12H2/t15?,16-/m0/s1.
What are the key properties of [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol has a molecular weight of 414.89 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is sourced from PubChem (CID 145357520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).