3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C25H26ClFN2O4 — CID 143712648

IUPAC3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC1=C(C(OC)c2c[nH]c3ncc(OC)cc23)CCC=C1OCc1ccc(Cl)cc1F
InChIInChI=1S/C25H26ClFN2O4/c1-4-32-24-18(6-5-7-22(24)33-14-15-8-9-16(26)10-21(15)27)23(31-3)20-13-29-25-19(20)11-17(30-2)12-28-25/h7-13,23H,4-6,14H2,1-3H3,(H,28,29)
InChIKeyPFFLZWRGMOSGDP-UHFFFAOYSA-N
MW472.94 g/mol
LogP6.24
Rot. Bonds9

About 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143712648) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID143712648
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Name3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCCOC1=C(C(OC)c2c[nH]c3ncc(OC)cc23)CCC=C1OCc1ccc(Cl)cc1F
InChIInChI=1S/C25H26ClFN2O4/c1-4-32-24-18(6-5-7-22(24)33-14-15-8-9-16(26)10-21(15)27)23(31-3)20-13-29-25-19(20)11-17(30-2)12-28-25/h7-13,23H,4-6,14H2,1-3H3,(H,28,29)
InChIKeyPFFLZWRGMOSGDP-UHFFFAOYSA-N
XLogP6.24
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58087230
5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 66889479
1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 172821653
5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 71042874
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58086926
1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
CID 69327172
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 58087587
[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol
CID 54674987
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
4-chloro-1-(2-ethoxyethoxymethyl)-2-fluorobenzene
CID 170255219
N-[[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 114848226
N-[(4-chlorophenyl)methyl]-5-[methoxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 58087853

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 143712648) is 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is CCOC1=C(C(OC)c2c[nH]c3ncc(OC)cc23)CCC=C1OCc1ccc(Cl)cc1F.
What is the InChIKey of 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PFFLZWRGMOSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-4-32-24-18(6-5-7-22(24)33-14-15-8-9-16(26)10-21(15)27)23(31-3)20-13-29-25-19(20)11-17(30-2)12-28-25/h7-13,23H,4-6,14H2,1-3H3,(H,28,29).
What are the key properties of 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 472.94 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-ethoxycyclohexa-1,3-dien-1-yl]-methoxymethyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143712648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).