2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C22H18ClN5O2 — CID 25025888

IUPAC2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21
InChIInChI=1S/C22H18ClN5O2/c23-16-12-14(27-22-21-18(25-13-26-22)7-9-28(21)10-11-29)4-5-20(16)30-19-3-1-2-17-15(19)6-8-24-17/h1-9,12-13,24,29H,10-11H2,(H,25,26,27)
InChIKeyGSDQZJWVOBCWHP-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.09
Rot. Bonds6

About 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 25025888) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID25025888
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21
InChIInChI=1S/C22H18ClN5O2/c23-16-12-14(27-22-21-18(25-13-26-22)7-9-28(21)10-11-29)4-5-20(16)30-19-3-1-2-17-15(19)6-8-24-17/h1-9,12-13,24,29H,10-11H2,(H,25,26,27)
InChIKeyGSDQZJWVOBCWHP-UHFFFAOYSA-N
XLogP5.09
TPSA87.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 25025888) is 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21.
What is the InChIKey of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is GSDQZJWVOBCWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-16-12-14(27-22-21-18(25-13-26-22)7-9-28(21)10-11-29)4-5-20(16)30-19-3-1-2-17-15(19)6-8-24-17/h1-9,12-13,24,29H,10-11H2,(H,25,26,27).
What are the key properties of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 419.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 25025888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).