N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide

C31H26N6O2 — CID 117088753

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide
SMILESO=C(Cc1cn(-c2ccc(Nc3ccc4ncccc4c3)nn2)c2ccccc12)NCCc1ccc(O)cc1
InChIInChI=1S/C31H26N6O2/c38-25-10-7-21(8-11-25)15-17-33-31(39)19-23-20-37(28-6-2-1-5-26(23)28)30-14-13-29(35-36-30)34-24-9-12-27-22(18-24)4-3-16-32-27/h1-14,16,18,20,38H,15,17,19H2,(H,33,39)(H,34,35)
InChIKeyGGFBXGVTDYHPHW-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.32
Rot. Bonds8

About N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117088753) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide
PubChem CID117088753
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide
SMILESO=C(Cc1cn(-c2ccc(Nc3ccc4ncccc4c3)nn2)c2ccccc12)NCCc1ccc(O)cc1
InChIInChI=1S/C31H26N6O2/c38-25-10-7-21(8-11-25)15-17-33-31(39)19-23-20-37(28-6-2-1-5-26(23)28)30-14-13-29(35-36-30)34-24-9-12-27-22(18-24)4-3-16-32-27/h1-14,16,18,20,38H,15,17,19H2,(H,33,39)(H,34,35)
InChIKeyGGFBXGVTDYHPHW-UHFFFAOYSA-N
XLogP5.32
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide (CID 117088753) is N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide is O=C(Cc1cn(-c2ccc(Nc3ccc4ncccc4c3)nn2)c2ccccc12)NCCc1ccc(O)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?
The InChIKey is GGFBXGVTDYHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c38-25-10-7-21(8-11-25)15-17-33-31(39)19-23-20-37(28-6-2-1-5-26(23)28)30-14-13-29(35-36-30)34-24-9-12-27-22(18-24)4-3-16-32-27/h1-14,16,18,20,38H,15,17,19H2,(H,33,39)(H,34,35).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 514.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117088753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).