[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate

C22H15Cl2FN2O4 — CID 129068889

IUPAC[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C22H15Cl2FN2O4/c23-15-3-4-20(30-12-13-1-2-16(24)8-18(13)25)14(7-15)11-27-6-5-17-19(27)9-26-10-21(17)31-22(28)29/h1-10H,11-12H2,(H,28,29)
InChIKeyGTCIJPPVERATFB-UHFFFAOYSA-N
MW461.28 g/mol
LogP6.17
Rot. Bonds6

About [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate

[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate (PubChem CID 129068889) has the molecular formula C22H15Cl2FN2O4 and a molecular weight of 461.28 g/mol. Its IUPAC name is [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
PubChem CID129068889
Molecular FormulaC22H15Cl2FN2O4
Molecular Weight461.28 g/mol
Exact Mass460.04
IUPAC Name[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C22H15Cl2FN2O4/c23-15-3-4-20(30-12-13-1-2-16(24)8-18(13)25)14(7-15)11-27-6-5-17-19(27)9-26-10-21(17)31-22(28)29/h1-10H,11-12H2,(H,28,29)
InChIKeyGTCIJPPVERATFB-UHFFFAOYSA-N
XLogP6.17
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate (CID 129068889) is [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate is O=C(O)Oc1cncc2c1ccn2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.
What is the InChIKey of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate?
The InChIKey is GTCIJPPVERATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O4/c23-15-3-4-20(30-12-13-1-2-16(24)8-18(13)25)14(7-15)11-27-6-5-17-19(27)9-26-10-21(17)31-22(28)29/h1-10H,11-12H2,(H,28,29).
What are the key properties of [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate?
[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate has a molecular weight of 461.28 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).