6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane

C24H31ClN2O4 — CID 145024351

IUPAC6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane
SMILESCO.C[C@@H]1CCCCO1.OCC1(c2ccc(-c3nc4cc(O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C17H15ClN2O2.C6H12O.CH4O/c18-12-7-13-14(8-15(22)19-13)20-16(12)10-1-3-11(4-2-10)17(9-21)5-6-17;1-6-4-2-3-5-7-6;1-2/h1-4,7-8,19,21-22H,5-6,9H2;6H,2-5H2,1H3;2H,1H3/t;6-;/m.1./s1
InChIKeyDZASRRRHEQPEDD-KDKNQRMFSA-N
MW446.98 g/mol
LogP4.80
Rot. Bonds3

About 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane

6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane (PubChem CID 145024351) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane.

Molecular Properties

Compound Name6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane
PubChem CID145024351
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane
SMILESCO.C[C@@H]1CCCCO1.OCC1(c2ccc(-c3nc4cc(O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C17H15ClN2O2.C6H12O.CH4O/c18-12-7-13-14(8-15(22)19-13)20-16(12)10-1-3-11(4-2-10)17(9-21)5-6-17;1-6-4-2-3-5-7-6;1-2/h1-4,7-8,19,21-22H,5-6,9H2;6H,2-5H2,1H3;2H,1H3/t;6-;/m.1./s1
InChIKeyDZASRRRHEQPEDD-KDKNQRMFSA-N
XLogP4.80
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol
CID 144691135
6-fluoro-5-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol
CID 145357825
3,6-dichloro-5-(2,6-difluoro-4-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-ol
CID 145024142
6-chloro-5-(2,6-difluoro-4-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-ol
CID 145024216
[5-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]phosphonic acid
CID 90419462
[5-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-ethoxyphosphinic acid
CID 90435057
(3R,3aR,6S,6aR)-6-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435062
(3S,3aR,6R,6aR)-6-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435066
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[1-(1-hydroxyethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435098
(2R,3S,5R)-5-((5-([1,1'-biphenyl]-4-yl)-6-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)oxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3-ol
CID 90435112
[1-[4-[6-chloro-2-(3-diethoxyphosphoryl-4-methylphenoxy)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclopropyl]methanol
CID 90435315
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435453

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane?
The IUPAC name of 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane (CID 145024351) is 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane.
What is the SMILES notation for 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane?
The canonical SMILES for 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane is CO.C[C@@H]1CCCCO1.OCC1(c2ccc(-c3nc4cc(O)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane?
The InChIKey is DZASRRRHEQPEDD-KDKNQRMFSA-N. The full InChI is InChI=1S/C17H15ClN2O2.C6H12O.CH4O/c18-12-7-13-14(8-15(22)19-13)20-16(12)10-1-3-11(4-2-10)17(9-21)5-6-17;1-6-4-2-3-5-7-6;1-2/h1-4,7-8,19,21-22H,5-6,9H2;6H,2-5H2,1H3;2H,1H3/t;6-;/m.1./s1.
What are the key properties of 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane?
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane has a molecular weight of 446.98 g/mol, XLogP of 4.80, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-ol;methanol;(2R)-2-methyloxane is sourced from PubChem (CID 145024351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).