5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one

C32H29ClN4O4 — CID 121475287

IUPAC5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one
SMILESCc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC2CCC(=O)N2C)c2cc(Oc3cccnn3)ccc12
InChIInChI=1S/C32H29ClN4O4/c1-20-14-22-15-23(33)6-5-21(22)16-30(20)40-19-29(38)27-18-37(13-11-24-7-10-32(39)36(24)2)28-17-25(8-9-26(27)28)41-31-4-3-12-34-35-31/h3-6,8-9,12,14-18,24H,7,10-11,13,19H2,1-2H3
InChIKeyYYIMDZSOTHLYSF-UHFFFAOYSA-N
MW569.06 g/mol
LogP6.61
Rot. Bonds9

About 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one

5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one (PubChem CID 121475287) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one
PubChem CID121475287
Molecular FormulaC32H29ClN4O4
Molecular Weight569.06 g/mol
Exact Mass568.19
IUPAC Name5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one
SMILESCc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC2CCC(=O)N2C)c2cc(Oc3cccnn3)ccc12
InChIInChI=1S/C32H29ClN4O4/c1-20-14-22-15-23(33)6-5-21(22)16-30(20)40-19-29(38)27-18-37(13-11-24-7-10-32(39)36(24)2)28-17-25(8-9-26(27)28)41-31-4-3-12-34-35-31/h3-6,8-9,12,14-18,24H,7,10-11,13,19H2,1-2H3
InChIKeyYYIMDZSOTHLYSF-UHFFFAOYSA-N
XLogP6.61
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one (CID 121475287) is 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one is Cc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC2CCC(=O)N2C)c2cc(Oc3cccnn3)ccc12.
What is the InChIKey of 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one?
The InChIKey is YYIMDZSOTHLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c1-20-14-22-15-23(33)6-5-21(22)16-30(20)40-19-29(38)27-18-37(13-11-24-7-10-32(39)36(24)2)28-17-25(8-9-26(27)28)41-31-4-3-12-34-35-31/h3-6,8-9,12,14-18,24H,7,10-11,13,19H2,1-2H3.
What are the key properties of 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one?
5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one has a molecular weight of 569.06 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(6-chloro-3-methylnaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 121475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).