(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol

C18H18ClFN2O4 — CID 59803849

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol
SMILESCOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1OC
InChIInChI=1S/C18H18ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(17(14)25-2)16(23)12-9-22-18-11(12)7-10(19)8-21-18/h3-4,7-9,16,23H,5-6H2,1-2H3,(H,21,22)
InChIKeyCZTGDFUARZBNPL-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.47
Rot. Bonds7

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol (PubChem CID 59803849) has the molecular formula C18H18ClFN2O4 and a molecular weight of 380.80 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol
PubChem CID59803849
Molecular FormulaC18H18ClFN2O4
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol
SMILESCOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1OC
InChIInChI=1S/C18H18ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(17(14)25-2)16(23)12-9-22-18-11(12)7-10(19)8-21-18/h3-4,7-9,16,23H,5-6H2,1-2H3,(H,21,22)
InChIKeyCZTGDFUARZBNPL-UHFFFAOYSA-N
XLogP3.47
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 70798912
2-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]ethanol
CID 58065968
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 58087587
(6-chloro-2-methyl-3-pyridinyl)-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 146499638
N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 58086175
1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 172821653
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
CID 58086230
(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol
CID 143713120
5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 66889479
1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
CID 69327172
methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate
CID 66901698
3-[(2,6-difluorophenyl)-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 141279866

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol (CID 59803849) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol is COCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1OC.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol?
The InChIKey is CZTGDFUARZBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4/c1-24-5-6-26-14-4-3-13(20)15(17(14)25-2)16(23)12-9-22-18-11(12)7-10(19)8-21-18/h3-4,7-9,16,23H,5-6H2,1-2H3,(H,21,22).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol has a molecular weight of 380.80 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol is sourced from PubChem (CID 59803849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).